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编号: 837616
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 2-(cyclopropylmethyl)-7-(5-isopropyl-2-methylpyrazole-3-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(cyclopropylmethyl)-7-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.187717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.048906
• LogD (pH = 7.4): 1.0428451
• Log P: 1.0490628
• 摩尔折射率: 110.5546 cm^3
• 极化性: 36.97999 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.12
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4