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1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(1H-pyrrol-1-yl)pentan-1-one
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ChemBase ID:
410385
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Molecular Formular:
C21H29N5O
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Molecular Mass:
367.48786
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Monoisotopic Mass:
367.23721057
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SMILES and InChIs
SMILES:
c1(c2c(nc(n1)C)CN(C(=O)C(n1cccc1)CCC)CC2)N1CCCC1
Canonical SMILES:
CCCC(C(=O)N1CCc2c(C1)nc(nc2N1CCCC1)C)n1cccc1
InChI:
InChI=1S/C21H29N5O/c1-3-8-19(24-10-4-5-11-24)21(27)26-14-9-17-18(15-26)22-16(2)23-20(17)25-12-6-7-13-25/h4-5,10-11,19H,3,6-9,12-15H2,1-2H3
InChIKey:
OHXAQHXTFYHIQU-UHFFFAOYSA-N
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Cite this record
CBID:410385 http://www.chembase.cn/molecule-410385.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(1H-pyrrol-1-yl)pentan-1-one
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IUPAC Traditional name
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1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyrrol-1-yl)pentan-1-one
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Synonyms
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2-methyl-4-pyrrolidin-1-yl-7-[2-(1H-pyrrol-1-yl)pentanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
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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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4
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H Donor
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0
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LogD (pH = 5.5)
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3.400661
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LogD (pH = 7.4)
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3.5735655
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Log P
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3.576287
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Molar Refractivity
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108.0044 cm3
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Polarizability
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40.583725 Å3
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Polar Surface Area
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54.26 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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0
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Log P
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2.72
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LOG S
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-4.2
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Polar Surface Area
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54.26 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent