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

• ChemBase编号: 325348
• 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)NC(CC)C)CC1
• Canonical SMILES: CCC(NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C20H28N4O3S/c1-5-13(2)21-19(25)15-8-10-24(11-9-15)20-22-14(3)17-7-6-16(28(4,26)27)12-18(17)23-20/h6-7,12-13,15H,5,8-11H2,1-4H3,(H,21,25)
• InChIKey: DMACYEQKKYMZGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.369162
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9691784
• LogD (pH = 7.4): 1.9693189
• Log P: 1.9693207
• 摩尔折射率: 110.5624 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: 1.47
• LOG S: -4.65
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3