1-(6-fluoro-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 431192
• 分子式: C19H19FN4OS
• 平均质量: 370.4437632
• 单一同位素质量: 370.12636047
• SMILES: c1(N2C(C(=O)NCc3sccc3)CCC2)nc(c2c(n1)ccc(c2)F)C
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)ccc(c2)F)NCc1cccs1
• InChI: InChI=1S/C19H19FN4OS/c1-12-15-10-13(20)6-7-16(15)23-19(22-12)24-8-2-5-17(24)18(25)21-11-14-4-3-9-26-14/h3-4,6-7,9-10,17H,2,5,8,11H2,1H3,(H,21,25)
• InChIKey: IAOOEVPIIBPWGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-(2-thienylmethyl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.257981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6315496
• LogD (pH = 7.4): 3.6357353
• Log P: 3.6357896
• 摩尔折射率: 99.5753 cm^3
• 极化性: 38.3859 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.92
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4