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7-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

ChemBase ID: 340416
Molecular Formular: C21H23N5O2
Molecular Mass: 377.43962
Monoisotopic Mass: 377.185175
SMILES and InChIs

SMILES:
c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)CCc1c([nH]nc1C)C)CC2
Canonical SMILES:
O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)CCc1c(C)n[nH]c1C
InChI:
InChI=1S/C21H23N5O2/c1-13-16(14(2)25-24-13)8-9-19(27)26-11-10-17-18(12-26)22-20(23-21(17)28)15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3,(H,24,25)(H,22,23,28)
InChIKey:
VTFIIMMNXPNAPX-UHFFFAOYSA-N

Cite this record

CBID:340416 http://www.chembase.cn/molecule-340416.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13871222 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 9.006046  H Acceptors
H Donor LogD (pH = 5.5) 1.2683858 
LogD (pH = 7.4) 1.2624904  Log P 1.2719357 
Molar Refractivity 108.758 cm3 Polarizability 40.10892 Å3
Polar Surface Area 90.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.69  LOG S -4.25 
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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INTERNET

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