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

• ChemBase编号: 454735
• 分子式: C24H22FN5OS
• 平均质量: 447.5277832
• 单一同位素质量: 447.15290957
• SMILES: c1(N2C(C(=O)NCc3nc(sc3)c3ccccc3)CCC2)nc(c2c(n1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)NCc1csc(n1)c1ccccc1
• InChI: InChI=1S/C24H22FN5OS/c1-15-19-12-17(25)9-10-20(19)29-24(27-15)30-11-5-8-21(30)22(31)26-13-18-14-32-23(28-18)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,14,21H,5,8,11,13H2,1H3,(H,26,31)
• InChIKey: HYHCQJVNYSAAAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.841026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.483594
• LogD (pH = 7.4): 4.4878864
• Log P: 4.487943
• 摩尔折射率: 132.4732 cm^3
• 极化性: 47.768143 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 4.43
• LOG S: -7.51
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5