2-(2-aminopyrimidin-5-yl)-N-ethyl-5,7-dimethyl-N-propylquinoline-4-carboxamide

• ChemBase编号: 782684
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(C(=O)N(CC)CCC)c2c(nc(c1)c1cnc(nc1)N)cc(cc2C)C
• Canonical SMILES: CCCN(C(=O)c1cc(nc2c1c(C)cc(c2)C)c1cnc(nc1)N)CC
• InChI: InChI=1S/C21H25N5O/c1-5-7-26(6-2)20(27)16-10-17(15-11-23-21(22)24-12-15)25-18-9-13(3)8-14(4)19(16)18/h8-12H,5-7H2,1-4H3,(H2,22,23,24)
• InChIKey: GAISVURSENQWPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminopyrimidin-5-yl)-N-ethyl-5,7-dimethyl-N-propylquinoline-4-carboxamide
• IUPAC传统名: 2-(2-aminopyrimidin-5-yl)-N-ethyl-5,7-dimethyl-N-propylquinoline-4-carboxamide
• 别名: 2-(2-aminopyrimidin-5-yl)-N-ethyl-5,7-dimethyl-N-propylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.28654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.650147
• LogD (pH = 7.4): 3.651285
• Log P: 3.6512995
• 摩尔折射率: 109.0296 cm^3
• 极化性: 42.858418 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.6
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 5