N-ethyl-7,8-dimethyl-2-(2-methylpyrimidin-5-yl)-N-(propan-2-yl)quinoline-4-carboxamide

• ChemBase编号: 627750
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(C(=O)N(C(C)C)CC)c2c(nc(c1)c1cnc(nc1)C)c(c(cc2)C)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1ccc(c2C)C)c1cnc(nc1)C)C(C)C
• InChI: InChI=1S/C22H26N4O/c1-7-26(13(2)3)22(27)19-10-20(17-11-23-16(6)24-12-17)25-21-15(5)14(4)8-9-18(19)21/h8-13H,7H2,1-6H3
• InChIKey: DZRNJLAHUIBSSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-7,8-dimethyl-2-(2-methylpyrimidin-5-yl)-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-N-isopropyl-7,8-dimethyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N-ethyl-N-isopropyl-7,8-dimethyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.111347
• LogD (pH = 7.4): 4.1115265
• Log P: 4.111529
• 摩尔折射率: 108.9024 cm^3
• 极化性: 43.51123 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.78
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4