2-(2-ethylpyrimidin-5-yl)-N,3,6-trimethyl-N-(propan-2-yl)quinoline-4-carboxamide

• ChemBase编号: 599122
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: C(=O)(c1c(c(nc2c1cc(cc2)C)c1cnc(nc1)CC)C)N(C(C)C)C
• Canonical SMILES: CCc1ncc(cn1)c1nc2ccc(cc2c(c1C)C(=O)N(C(C)C)C)C
• InChI: InChI=1S/C22H26N4O/c1-7-19-23-11-16(12-24-19)21-15(5)20(22(27)26(6)13(2)3)17-10-14(4)8-9-18(17)25-21/h8-13H,7H2,1-6H3
• InChIKey: FYGXLFOHINMPBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethylpyrimidin-5-yl)-N,3,6-trimethyl-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: 2-(2-ethylpyrimidin-5-yl)-N-isopropyl-N,3,6-trimethylquinoline-4-carboxamide
• 别名: 2-(2-ethylpyrimidin-5-yl)-N-isopropyl-N,3,6-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.410519
• LogD (pH = 7.4): 4.4107122
• Log P: 4.4107146
• 摩尔折射率: 108.7807 cm^3
• 极化性: 43.5099 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: 3.19
• LOG S: -4.56
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4