2-(cyclopropylmethyl)-7-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 837616
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1Cc2c(c(=O)[nH]c(n2)CC2CC2)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCc2c(C1)nc([nH]c2=O)CC1CC1
• InChI: InChI=1S/C19H25N5O2/c1-11(2)14-9-16(23(3)22-14)19(26)24-7-6-13-15(10-24)20-17(21-18(13)25)8-12-4-5-12/h9,11-12H,4-8,10H2,1-3H3,(H,20,21,25)
• InChIKey: ITQVKNLAOQKDHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylmethyl)-7-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(cyclopropylmethyl)-7-(5-isopropyl-2-methylpyrazole-3-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-(cyclopropylmethyl)-7-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.187717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.048906
• LogD (pH = 7.4): 1.0428451
• Log P: 1.0490628
• Molar Refractivity: 110.5546 cm^3
• Polarizability: 36.97999 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.39
• LOG S: -2.12
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4