7-(2-cyclopropylquinoline-4-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 614471
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1cc(nc3c1cccc3)C1CC1)CC2
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)C1CC1)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C20H18N4O2/c25-19-14-7-8-24(10-18(14)21-11-22-19)20(26)15-9-17(12-5-6-12)23-16-4-2-1-3-13(15)16/h1-4,9,11-12H,5-8,10H2,(H,21,22,25)
• InChIKey: UJZFDTSOXBBFAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-cyclopropylquinoline-4-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(2-cyclopropylquinoline-4-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(2-cyclopropyl-4-quinolinyl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3764952
• LogD (pH = 7.4): 1.3738704
• Log P: 1.378034
• 摩尔折射率: 97.428 cm^3
• 极化性: 37.621258 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.53
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2