1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-(3-methylbutyl)piperidine-3-carboxamide

• ChemBase编号: 336488
• 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)NCCC(C)C)CCC1
• Canonical SMILES: CC(CCNC(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C21H30N4O3S/c1-14(2)9-10-22-20(26)16-6-5-11-25(13-16)21-23-15(3)18-8-7-17(29(4,27)28)12-19(18)24-21/h7-8,12,14,16H,5-6,9-11,13H2,1-4H3,(H,22,26)
• InChIKey: QGSXBFQZCJAWLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.265751
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4401011
• LogD (pH = 7.4): 2.440239
• Log P: 2.4402409
• 摩尔折射率: 115.1392 cm^3
• 极化性: 45.670864 Å^3
• 极化表面积: 92.26 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: 1
• Log P: 2.97
• LOG S: -5.26
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4