1-methyl-2-(6-methylpyridin-2-yl)-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazole

• ChemBase编号: 612004
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C)c1nc(ccc1)C)N1CCCC1
• Canonical SMILES: Cc1cccc(n1)c1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H20N4O2S/c1-13-6-5-7-15(19-13)18-20-16-12-14(8-9-17(16)21(18)2)25(23,24)22-10-3-4-11-22/h5-9,12H,3-4,10-11H2,1-2H3
• InChIKey: TUBBUEDVEISHKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(6-methylpyridin-2-yl)-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-(6-methylpyridin-2-yl)-5-(pyrrolidine-1-sulfonyl)-1,3-benzodiazole
• 别名: 1-methyl-2-(6-methylpyridin-2-yl)-5-(pyrrolidin-1-ylsulfonyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2665904
• LogD (pH = 7.4): 2.2666776
• Log P: 2.2666788
• 摩尔折射率: 106.5217 cm^3
• 极化性: 39.46266 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.21
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 2