2-(2-butylpyrimidin-5-yl)-N-ethyl-N,3,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 496725
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c(c(nc2c1cc(cc2)C)c1cnc(nc1)CCCC)C)C(=O)N(CC)C
• Canonical SMILES: CCCCc1ncc(cn1)c1nc2ccc(cc2c(c1C)C(=O)N(CC)C)C
• InChI: InChI=1S/C23H28N4O/c1-6-8-9-20-24-13-17(14-25-20)22-16(4)21(23(28)27(5)7-2)18-12-15(3)10-11-19(18)26-22/h10-14H,6-9H2,1-5H3
• InChIKey: FCSVHGASVVCXRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-butylpyrimidin-5-yl)-N-ethyl-N,3,6-trimethylquinoline-4-carboxamide
• IUPAC传统名: 2-(2-butylpyrimidin-5-yl)-N-ethyl-N,3,6-trimethylquinoline-4-carboxamide
• 别名: 2-(2-butylpyrimidin-5-yl)-N-ethyl-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): 4.8405066
• LogD (pH = 7.4): 4.8406963
• Log P: 4.8406987
• 摩尔折射率: 113.5639 cm^3
• 极化性: 45.35653 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: 3.94
• LOG S: -5.3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6