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

• ChemBase编号: 536467
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)C(c1ccccc1)c1ccccc1)CC2)N(C)C
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C23H24N4O2/c1-26(2)23-24-19-15-27(14-13-18(19)21(28)25-23)22(29)20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,20H,13-15H2,1-2H3,(H,24,25,28)
• InChIKey: IYKMUXXTLGOCHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2534468
• LogD (pH = 7.4): 2.268301
• Log P: 2.278074
• 摩尔折射率: 113.5955 cm^3
• 极化性: 42.755173 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.59
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4