1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-[2-(methylsulfanyl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 424866
• 分子式: C19H26N4O3S2
• 平均质量: 422.56474
• 单一同位素质量: 422.14463271
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)NCCSC)CCC1
• Canonical SMILES: CSCCNC(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C19H26N4O3S2/c1-13-16-7-6-15(28(3,25)26)11-17(16)22-19(21-13)23-9-4-5-14(12-23)18(24)20-8-10-27-2/h6-7,11,14H,4-5,8-10,12H2,1-3H3,(H,20,24)
• InChIKey: ZVMXWYOOTHQTDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.105653
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6215522
• LogD (pH = 7.4): 1.62169
• Log P: 1.6216918
• 摩尔折射率: 113.8429 cm^3
• 极化性: 45.054783 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: 2.04
• LOG S: -4.98
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4