N-(5-chloro-2-methoxyphenyl)-2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase编号: 405432
• 分子式: C16H17ClN4O3
• 平均质量: 348.78418
• 单一同位素质量: 348.0989181
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)Nc1cc(ccc1OC)Cl)CC2
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCc2c(C1)nc([nH]c2=O)C)Cl
• InChI: InChI=1S/C16H17ClN4O3/c1-9-18-13-8-21(6-5-11(13)15(22)19-9)16(23)20-12-7-10(17)3-4-14(12)24-2/h3-4,7H,5-6,8H2,1-2H3,(H,20,23)(H,18,19,22)
• InChIKey: DMPONHYRTGTMCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• 别名: N-(5-chloro-2-methoxyphenyl)-2-methyl-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxamide

理论计算性质

JChem

• Acid pKa: 9.220619
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.85773486
• LogD (pH = 7.4): 0.8520409
• Log P: 0.85780966
• 摩尔折射率: 91.7358 cm^3
• 极化性: 33.94102 Å^3
• 极化表面积: 83.03 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: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.36
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 2