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: 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

NAMES AND DATABASE IDS

Names

• 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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.935883
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7124802
• LogD (pH = 7.4): 1.7015065
• Log P: 1.7127459
• Molar Refractivity: 104.0613 cm^3
• Polarizability: 38.14354 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: 1.58
• LOG S: -3.2
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 4