N-ethyl-8-methyl-2-(2-methylpyrimidin-5-yl)-N-(pentan-2-yl)quinoline-4-carboxamide

• ChemBase编号: 856322
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(C(=O)N(C(CCC)C)CC)c2c(nc(c1)c1cnc(nc1)C)c(ccc2)C
• Canonical SMILES: CCCC(N(C(=O)c1cc(nc2c1cccc2C)c1cnc(nc1)C)CC)C
• InChI: InChI=1S/C23H28N4O/c1-6-9-16(4)27(7-2)23(28)20-12-21(18-13-24-17(5)25-14-18)26-22-15(3)10-8-11-19(20)22/h8,10-14,16H,6-7,9H2,1-5H3
• InChIKey: LIRSTZPBHMZCLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-8-methyl-2-(2-methylpyrimidin-5-yl)-N-(pentan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-8-methyl-2-(2-methylpyrimidin-5-yl)-N-(pentan-2-yl)quinoline-4-carboxamide
• 别名: N-ethyl-8-methyl-N-(1-methylbutyl)-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): 4.525044
• LogD (pH = 7.4): 4.5251684
• Log P: 4.5251703
• 摩尔折射率: 112.9862 cm^3
• 极化性: 45.440315 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -5.4
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6