2-(2-ethylpyrimidin-5-yl)-7-methyl-4-(2-methylpiperidine-1-carbonyl)quinoline

• ChemBase编号: 704474
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C(=O)(c1c2c(nc(c1)c1cnc(nc1)CC)cc(cc2)C)N1C(C)CCCC1
• Canonical SMILES: CCc1ncc(cn1)c1nc2cc(C)ccc2c(c1)C(=O)N1CCCCC1C
• InChI: InChI=1S/C23H26N4O/c1-4-22-24-13-17(14-25-22)20-12-19(18-9-8-15(2)11-21(18)26-20)23(28)27-10-6-5-7-16(27)3/h8-9,11-14,16H,4-7,10H2,1-3H3
• InChIKey: OAKCNYZGGHAGFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethylpyrimidin-5-yl)-7-methyl-4-(2-methylpiperidine-1-carbonyl)quinoline
• IUPAC传统名: 2-(2-ethylpyrimidin-5-yl)-7-methyl-4-(2-methylpiperidine-1-carbonyl)quinoline
• 别名: 2-(2-ethylpyrimidin-5-yl)-7-methyl-4-[(2-methylpiperidin-1-yl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3562827
• LogD (pH = 7.4): 4.3564343
• Log P: 4.3564363
• 摩尔折射率: 111.1329 cm^3
• 极化性: 44.69781 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -5.23
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3