3-[2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)-3-oxopropanamide

• ChemBase编号: 391960
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)CC(=O)Nc1cc(ccc1)C)CC2)N(C)C
• Canonical SMILES: O=C(CC(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C)Nc1cccc(c1)C
• InChI: InChI=1S/C19H23N5O3/c1-12-5-4-6-13(9-12)20-16(25)10-17(26)24-8-7-14-15(11-24)21-19(23(2)3)22-18(14)27/h4-6,9H,7-8,10-11H2,1-3H3,(H,20,25)(H,21,22,27)
• InChIKey: KWFWRVUNCLEMGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)-3-oxopropanamide
• IUPAC传统名: 3-[2-(dimethylamino)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)-3-oxopropanamide
• 别名: 3-[2-(dimethylamino)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl]-N-(3-methylphenyl)-3-oxopropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.57079506
• LogD (pH = 7.4): 0.5969402
• Log P: 0.6068956
• 摩尔折射率: 103.8667 cm^3
• 极化性: 38.008846 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.006289

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.83
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4