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

• ChemBase编号: 658413
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1c(ccc(c1)Cl)OC)CC2)N(C)C
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C)Cl
• InChI: InChI=1S/C17H19ClN4O3/c1-21(2)17-19-13-9-22(7-6-11(13)15(23)20-17)16(24)12-8-10(18)4-5-14(12)25-3/h4-5,8H,6-7,9H2,1-3H3,(H,19,20,23)
• InChIKey: FEKWKOBVFUBGAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.756314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0470778
• LogD (pH = 7.4): 1.0506114
• Log P: 1.0674918
• 摩尔折射率: 96.1426 cm^3
• 极化性: 35.574654 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.09
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3