N-butyl-N-ethyl-3,6-dimethyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 780964
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c(c(nc2c1cc(cc2)C)c1cncnc1)C)C(=O)N(CC)CCCC
• Canonical SMILES: CCCCN(C(=O)c1c(C)c(nc2c1cc(C)cc2)c1cncnc1)CC
• InChI: InChI=1S/C22H26N4O/c1-5-7-10-26(6-2)22(27)20-16(4)21(17-12-23-14-24-13-17)25-19-9-8-15(3)11-18(19)20/h8-9,11-14H,5-7,10H2,1-4H3
• InChIKey: ICYXNLJFKXNOQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-ethyl-3,6-dimethyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N-butyl-N-ethyl-3,6-dimethyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N-butyl-N-ethyl-3,6-dimethyl-2-pyrimidin-5-ylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2458944
• LogD (pH = 7.4): 4.2460065
• Log P: 4.246008
• 摩尔折射率: 108.9842 cm^3
• 极化性: 43.592358 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: 3.44
• LOG S: -4.78
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6