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

• ChemBase编号: 389148
• 分子式: C20H28N4O3S2
• 平均质量: 436.59132
• 单一同位素质量: 436.16028278
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)NCCCSC)CCC1
• Canonical SMILES: CSCCCNC(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C20H28N4O3S2/c1-14-17-8-7-16(29(3,26)27)12-18(17)23-20(22-14)24-10-4-6-15(13-24)19(25)21-9-5-11-28-2/h7-8,12,15H,4-6,9-11,13H2,1-3H3,(H,21,25)
• InChIKey: KKVMOHUFUOITIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.196175
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8374194
• LogD (pH = 7.4): 1.8375572
• Log P: 1.837559
• 摩尔折射率: 118.5543 cm^3
• 极化性: 46.893505 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -5.38
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5