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2-amino-7-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
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ChemBase ID:
341151
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Molecular Formular:
C18H23N5O3
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Molecular Mass:
357.40692
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Monoisotopic Mass:
357.18008962
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SMILES and InChIs
SMILES:
c12c(nc([nH]c1=O)N)CN(C(=O)C1CCN(Cc3occc3)CC1)CC2
Canonical SMILES:
O=C(N1CCc2c(C1)nc([nH]c2=O)N)C1CCN(CC1)Cc1ccco1
InChI:
InChI=1S/C18H23N5O3/c19-18-20-15-11-23(8-5-14(15)16(24)21-18)17(25)12-3-6-22(7-4-12)10-13-2-1-9-26-13/h1-2,9,12H,3-8,10-11H2,(H3,19,20,21,24)
InChIKey:
WYPYPCPYZVTDAM-UHFFFAOYSA-N
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Cite this record
CBID:341151 http://www.chembase.cn/molecule-341151.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-amino-7-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
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IUPAC Traditional name
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2-amino-7-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
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Synonyms
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2-amino-7-{[1-(2-furylmethyl)piperidin-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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9.139128
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-3.186039
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LogD (pH = 7.4)
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-1.4021106
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Log P
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-0.79111725
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Molar Refractivity
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96.8646 cm3
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Polarizability
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36.404137 Å3
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Polar Surface Area
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104.17 Å2
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Rotatable Bonds
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3
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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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2
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Log P
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0.66
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LOG S
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-2.37
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Polar Surface Area
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108.46 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent