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

• ChemBase编号: 465003
• 分子式: C20H28N4O3S
• 平均质量: 404.52632
• 单一同位素质量: 404.18821178
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)NCC(C)C)CC1
• Canonical SMILES: CC(CNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C20H28N4O3S/c1-13(2)12-21-19(25)15-7-9-24(10-8-15)20-22-14(3)17-6-5-16(28(4,26)27)11-18(17)23-20/h5-6,11,13,15H,7-10,12H2,1-4H3,(H,21,25)
• InChIKey: JCGDQFJURIUKBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.469454
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9175763
• LogD (pH = 7.4): 1.9177166
• Log P: 1.9177184
• 摩尔折射率: 110.6152 cm^3
• 极化性: 43.830788 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -4.73
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3