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6-(5,6-dimethylpyrimidin-4-yl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
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ChemBase ID:
340916
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Molecular Formular:
C19H25N7O
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Molecular Mass:
367.4481
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Monoisotopic Mass:
367.21205846
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SMILES and InChIs
SMILES:
c12c(C(=O)N3CCCC3)nc(nc2CCN(c2c(c(ncn2)C)C)C1)NC
Canonical SMILES:
CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)c1ncnc(c1C)C
InChI:
InChI=1S/C19H25N7O/c1-12-13(2)21-11-22-17(12)26-9-6-15-14(10-26)16(24-19(20-3)23-15)18(27)25-7-4-5-8-25/h11H,4-10H2,1-3H3,(H,20,23,24)
InChIKey:
YCKZULSRAPUMIA-UHFFFAOYSA-N
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Cite this record
CBID:340916 http://www.chembase.cn/molecule-340916.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-(5,6-dimethylpyrimidin-4-yl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
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IUPAC Traditional name
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6-(5,6-dimethylpyrimidin-4-yl)-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
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Synonyms
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6-(5,6-dimethyl-4-pyrimidinyl)-N-methyl-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
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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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16.060713
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H Acceptors
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7
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H Donor
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1
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LogD (pH = 5.5)
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1.0608411
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LogD (pH = 7.4)
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1.4989463
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Log P
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1.5089074
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Molar Refractivity
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107.2864 cm3
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Polarizability
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38.21268 Å3
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Polar Surface Area
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87.14 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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1
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Log P
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-0.44
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LOG S
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-2.81
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Polar Surface Area
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87.14 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