1-(6-fluoro-4-methylquinazolin-2-yl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 568873
• 分子式: C19H20FN5OS
• 平均质量: 385.4584032
• 单一同位素质量: 385.13725951
• SMILES: c1(N2C(C(=O)N(Cc3nccs3)C)CCC2)nc(c2c(n1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C19H20FN5OS/c1-12-14-10-13(20)5-6-15(14)23-19(22-12)25-8-3-4-16(25)18(26)24(2)11-17-21-7-9-27-17/h5-7,9-10,16H,3-4,8,11H2,1-2H3
• InChIKey: CUPDKDQBRHYNNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)prolinamide

理论计算性质

JChem

• Acid pKa: 18.986977
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6741107
• LogD (pH = 7.4): 2.6784873
• Log P: 2.6785436
• 摩尔折射率: 102.1175 cm^3
• 极化性: 39.368702 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.89
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4