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

• ChemBase编号: 533265
• 分子式: C20H22N4O3S2
• 平均质量: 430.54368
• 单一同位素质量: 430.11333258
• SMILES: c1(N2C(C(=O)NCc3sccc3)CCC2)nc2c(c(n1)C)ccc(S(=O)(=O)C)c2
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NCc1cccs1
• InChI: InChI=1S/C20H22N4O3S2/c1-13-16-8-7-15(29(2,26)27)11-17(16)23-20(22-13)24-9-3-6-18(24)19(25)21-12-14-5-4-10-28-14/h4-5,7-8,10-11,18H,3,6,9,12H2,1-2H3,(H,21,25)
• InChIKey: NKDRJHREGIIUGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.366654
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3332903
• LogD (pH = 7.4): 2.3333943
• Log P: 2.3333962
• 摩尔折射率: 113.3625 cm^3
• 极化性: 44.725407 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: 2.29
• LOG S: -4.68
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4