N-butyl-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 386340
• 分子式: C21H30N4O3S
• 平均质量: 418.5529
• 单一同位素质量: 418.20386184
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)N(CCCC)C)CCC1
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C21H30N4O3S/c1-5-6-11-24(3)20(26)16-8-7-12-25(14-16)21-22-15(2)18-10-9-17(29(4,27)28)13-19(18)23-21/h9-10,13,16H,5-8,11-12,14H2,1-4H3
• InChIKey: FWXIFZGQBOBUPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-butyl-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methylpiperidine-3-carboxamide
• 别名: N-butyl-N-methyl-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 19.672234
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3767579
• LogD (pH = 7.4): 2.376896
• Log P: 2.3768978
• 摩尔折射率: 115.4873 cm^3
• 极化性: 45.670864 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.98
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3