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

• ChemBase编号: 777469
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)CCc1ccc(cc1)OC)CC2)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C19H24N4O3/c1-22(2)19-20-16-12-23(11-10-15(16)18(25)21-19)17(24)9-6-13-4-7-14(26-3)8-5-13/h4-5,7-8H,6,9-12H2,1-3H3,(H,20,21,25)
• InChIKey: AJYREWKSNIYUOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85082144
• LogD (pH = 7.4): 0.8782064
• Log P: 0.8881811
• 摩尔折射率: 99.9902 cm^3
• 极化性: 37.543056 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.28
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5