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

• ChemBase编号: 729113
• 分子式: C23H18N4O2
• 平均质量: 382.41462
• 单一同位素质量: 382.14297584
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1cc(nc3c1cccc3)c1ccccc1)CC2
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccccc1)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C23H18N4O2/c28-22-17-10-11-27(13-21(17)24-14-25-22)23(29)18-12-20(15-6-2-1-3-7-15)26-19-9-5-4-8-16(18)19/h1-9,12,14H,10-11,13H2,(H,24,25,28)
• InChIKey: JEEXOWJHSHKPQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-phenylquinoline-4-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(2-phenylquinoline-4-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(2-phenylquinolin-4-yl)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): 2.4996884
• LogD (pH = 7.4): 2.495796
• Log P: 2.4999433
• 摩尔折射率: 110.2015 cm^3
• 极化性: 43.889885 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: 1.71
• LOG S: -3.45
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2