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2-phenyl-7-(3-propyl-1H-pyrazole-5-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

ChemBase ID: 322764
Molecular Formular: C20H21N5O2
Molecular Mass: 363.41304
Monoisotopic Mass: 363.16952494
SMILES and InChIs

SMILES:
c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3ccccc3)CC2)[nH]nc(c1)CCC
Canonical SMILES:
CCCc1n[nH]c(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
InChI:
InChI=1S/C20H21N5O2/c1-2-6-14-11-16(24-23-14)20(27)25-10-9-15-17(12-25)21-18(22-19(15)26)13-7-4-3-5-8-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3,(H,23,24)(H,21,22,26)
InChIKey:
COWLJDVXXAPDMU-UHFFFAOYSA-N

Cite this record

CBID:322764 http://www.chembase.cn/molecule-322764.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenyl-7-(3-propyl-1H-pyrazole-5-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
IUPAC Traditional name
2-phenyl-7-(5-propyl-2H-pyrazole-3-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
Synonyms
2-phenyl-7-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 8.935883  H Acceptors
H Donor LogD (pH = 5.5) 1.7124802 
LogD (pH = 7.4) 1.7015065  Log P 1.7127459 
Molar Refractivity 104.0613 cm3 Polarizability 38.14354 Å3
Polar Surface Area 90.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.58  LOG S -3.2 
Polar Surface Area 94.74 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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