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

• ChemBase编号: 559794
• 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(CCC)C)CC)c2c(nc(c1)c1cncnc1)c(ccc2)C
• Canonical SMILES: CCCC(N(C(=O)c1cc(nc2c1cccc2C)c1cncnc1)CC)C
• InChI: InChI=1S/C22H26N4O/c1-5-8-16(4)26(6-2)22(27)19-11-20(17-12-23-14-24-13-17)25-21-15(3)9-7-10-18(19)21/h7,9-14,16H,5-6,8H2,1-4H3
• InChIKey: CLQZCVFOUUJHGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-8-methyl-N-(pentan-2-yl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-8-methyl-N-(pentan-2-yl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N-ethyl-8-methyl-N-(1-methylbutyl)-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): 4.149123
• LogD (pH = 7.4): 4.1491613
• Log P: 4.149162
• 摩尔折射率: 108.3618 cm^3
• 极化性: 43.67581 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: 3.55
• LOG S: -4.87
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6