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

• ChemBase编号: 354035
• 分子式: C21H24N4O3S2
• 平均质量: 444.57026
• 单一同位素质量: 444.12898265
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)NCc2cscc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NCc1cscc1
• InChI: InChI=1S/C21H24N4O3S2/c1-14-18-6-5-17(30(2,27)28)10-19(18)24-21(23-14)25-8-3-4-16(12-25)20(26)22-11-15-7-9-29-13-15/h5-7,9-10,13,16H,3-4,8,11-12H2,1-2H3,(H,22,26)
• InChIKey: DQMBCPNDVKQSOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.837556
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.334098
• LogD (pH = 7.4): 2.334236
• Log P: 2.3342378
• 摩尔折射率: 118.4354 cm^3
• 极化性: 46.560143 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: 2.55
• LOG S: -5.28
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4