4-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 494010
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c12c(nc(nc1CN(C(=O)c1nc(=O)[nH]c(c1)CC(C)C)CC2)C)N(C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)C)C
• InChI: InChI=1S/C19H26N6O2/c1-11(2)8-13-9-15(23-19(27)22-13)18(26)25-7-6-14-16(10-25)20-12(3)21-17(14)24(4)5/h9,11H,6-8,10H2,1-5H3,(H,22,23,27)
• InChIKey: WMSVXKNRQWINJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
• 别名: 4-{[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-6-isobutylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.6278
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0254438
• LogD (pH = 7.4): 2.214674
• Log P: 2.2200987
• 摩尔折射率: 105.8893 cm^3
• 极化性: 38.691303 Å^3
• 极化表面积: 90.79 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: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.69
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4