2-(dimethylamino)-4-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 849323
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc(c(C(=O)NCCOc2c3nc(ccc3ccc2)C)cn1)C)N(C)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1cnc(nc1C)N(C)C)ccc2
• InChI: InChI=1S/C20H23N5O2/c1-13-8-9-15-6-5-7-17(18(15)23-13)27-11-10-21-19(26)16-12-22-20(25(3)4)24-14(16)2/h5-9,12H,10-11H2,1-4H3,(H,21,26)
• InChIKey: HOFMMAVEVAYQLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.072229
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9704307
• LogD (pH = 7.4): 1.9752643
• Log P: 1.9753263
• 摩尔折射率: 104.7285 cm^3
• 极化性: 40.29397 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.26
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6