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

• ChemBase编号: 600740
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1c(c(ccc1)C)Cl)CC2)N(C)C
• Canonical SMILES: O=C(c1cccc(c1Cl)C)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C17H19ClN4O2/c1-10-5-4-6-12(14(10)18)16(24)22-8-7-11-13(9-22)19-17(21(2)3)20-15(11)23/h4-6H,7-9H2,1-3H3,(H,19,20,23)
• InChIKey: HHVMLUSOARAHLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.756363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7137799
• LogD (pH = 7.4): 1.7216288
• Log P: 1.7385844
• 摩尔折射率: 94.7206 cm^3
• 极化性: 34.804565 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.32
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2