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4-{2-amino-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one
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ChemBase ID:
410372
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Molecular Formular:
C18H19N5O4
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Molecular Mass:
369.37456
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Monoisotopic Mass:
369.14370411
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SMILES and InChIs
SMILES:
c12c(nc([nH]c1=O)N)CN(C(=O)C1c3c(NC(=O)C1)ccc(c3)OC)CC2
Canonical SMILES:
COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCc2c(C1)nc([nH]c2=O)N
InChI:
InChI=1S/C18H19N5O4/c1-27-9-2-3-13-11(6-9)12(7-15(24)20-13)17(26)23-5-4-10-14(8-23)21-18(19)22-16(10)25/h2-3,6,12H,4-5,7-8H2,1H3,(H,20,24)(H3,19,21,22,25)
InChIKey:
SKCVWLBNUDUYHT-UHFFFAOYSA-N
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Cite this record
CBID:410372 http://www.chembase.cn/molecule-410372.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-{2-amino-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one
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IUPAC Traditional name
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4-{2-amino-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-6-methoxy-3,4-dihydro-1H-quinolin-2-one
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Synonyms
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2-amino-7-[(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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9.080902
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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-0.9785372
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LogD (pH = 7.4)
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-0.97569364
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Log P
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-0.9676038
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Molar Refractivity
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98.3801 cm3
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Polarizability
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36.24397 Å3
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Polar Surface Area
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126.12 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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3
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Log P
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0.2
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LOG S
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-3.37
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Polar Surface Area
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130.41 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent