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10-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
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ChemBase ID:
470558
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Molecular Formular:
C21H21N5O2
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Molecular Mass:
375.42374
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Monoisotopic Mass:
375.16952494
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SMILES and InChIs
SMILES:
c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N1Cc2c(c(ncn2)N(C)C)CC1
Canonical SMILES:
O=C(c1cn2CCc3c2c(c1=O)ccc3)N1CCc2c(C1)ncnc2N(C)C
InChI:
InChI=1S/C21H21N5O2/c1-24(2)20-14-7-9-26(11-17(14)22-12-23-20)21(28)16-10-25-8-6-13-4-3-5-15(18(13)25)19(16)27/h3-5,10,12H,6-9,11H2,1-2H3
InChIKey:
XXZJRAARKKEPAG-UHFFFAOYSA-N
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Cite this record
CBID:470558 http://www.chembase.cn/molecule-470558.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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10-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
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IUPAC Traditional name
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10-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
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Synonyms
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5-{[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-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)
H Acceptors
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6
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H Donor
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0
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LogD (pH = 5.5)
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1.6573852
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LogD (pH = 7.4)
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1.6779592
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Log P
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1.678228
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Molar Refractivity
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109.0594 cm3
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Polarizability
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39.422325 Å3
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Polar Surface Area
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69.64 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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4
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H Donor
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0
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Log P
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0.56
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LOG S
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-2.42
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Polar Surface Area
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71.33 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