5-fluoro-2-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 434221
• 分子式: C21H19FN6
• 平均质量: 374.4141632
• 单一同位素质量: 374.16552286
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2cnc(nc2)c2ncccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H19FN6/c22-15-6-7-16-18(10-15)27-21(26-16)19-5-3-9-28(19)13-14-11-24-20(25-12-14)17-4-1-2-8-23-17/h1-2,4,6-8,10-12,19H,3,5,9,13H2,(H,26,27)
• InChIKey: KYMBDXHWOKPWRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-(1-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-2-pyrrolidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.477268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1684554
• LogD (pH = 7.4): 3.3183794
• Log P: 3.3988562
• 摩尔折射率: 114.5 cm^3
• 极化性: 41.49101 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.94
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4