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7-(4-chloro-1H-pyrazole-3-carbonyl)-N,N-dimethyl-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
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ChemBase ID:
322373
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Molecular Formular:
C19H19ClN6O
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Molecular Mass:
382.84676
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Monoisotopic Mass:
382.13088694
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SMILES and InChIs
SMILES:
n1c(c2c(nc1c1ccccc1)CN(C(=O)c1c(c[nH]n1)Cl)CC2)N(C)C
Canonical SMILES:
CN(c1nc(nc2c1CCN(C2)C(=O)c1n[nH]cc1Cl)c1ccccc1)C
InChI:
InChI=1S/C19H19ClN6O/c1-25(2)18-13-8-9-26(19(27)16-14(20)10-21-24-16)11-15(13)22-17(23-18)12-6-4-3-5-7-12/h3-7,10H,8-9,11H2,1-2H3,(H,21,24)
InChIKey:
BNOXKBNMRBXQIJ-UHFFFAOYSA-N
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Cite this record
CBID:322373 http://www.chembase.cn/molecule-322373.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-(4-chloro-1H-pyrazole-3-carbonyl)-N,N-dimethyl-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
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IUPAC Traditional name
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7-(4-chloro-1H-pyrazole-3-carbonyl)-N,N-dimethyl-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
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Synonyms
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7-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-N,N-dimethyl-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-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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10.086825
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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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LogD (pH = 5.5)
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3.6164932
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LogD (pH = 7.4)
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3.6496315
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Log P
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3.6509678
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Molar Refractivity
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117.2675 cm3
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Polarizability
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39.59269 Å3
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Polar Surface Area
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78.01 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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4
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H Donor
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1
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Log P
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1.88
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LOG S
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-3.6
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Polar Surface Area
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78.01 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