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: 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

NAMES AND DATABASE IDS

Names

• 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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006046
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2683858
• LogD (pH = 7.4): 1.2624904
• Log P: 1.2719357
• Molar Refractivity: 108.758 cm^3
• Polarizability: 40.10892 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.69
• LOG S: -4.25
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 4