N-(1H-1,3-benzodiazol-2-ylmethyl)-1-(6-fluoro-4-methylquinazolin-2-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 366348
• 分子式: C23H23FN6O
• 平均质量: 418.4667232
• 单一同位素质量: 418.19173761
• SMILES: c1(N2C(C(=O)N(Cc3nc4c([nH]3)cccc4)C)CCC2)nc(c2c(n1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C23H23FN6O/c1-14-16-12-15(24)9-10-17(16)28-23(25-14)30-11-5-8-20(30)22(31)29(2)13-21-26-18-6-3-4-7-19(18)27-21/h3-4,6-7,9-10,12,20H,5,8,11,13H2,1-2H3,(H,26,27)
• InChIKey: WLNHWXRWKUUGKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-1-(6-fluoro-4-methylquinazolin-2-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-1-(6-fluoro-4-methylquinazolin-2-yl)-N-methylpyrrolidine-2-carboxamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-1-(6-fluoro-4-methyl-2-quinazolinyl)-N-methylprolinamide

理论计算性质

JChem

• Acid pKa: 11.469369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1772785
• LogD (pH = 7.4): 3.3040884
• Log P: 3.3060088
• 摩尔折射率: 115.8196 cm^3
• 极化性: 45.874695 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 3.66
• LOG S: -6.37
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4