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

• ChemBase编号: 543899
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C)c1cnc(nc1)C)N1CCCC1
• Canonical SMILES: Cc1ncc(cn1)c1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H19N5O2S/c1-12-18-10-13(11-19-12)17-20-15-9-14(5-6-16(15)21(17)2)25(23,24)22-7-3-4-8-22/h5-6,9-11H,3-4,7-8H2,1-2H3
• InChIKey: MBUFDJWGWRSXRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6826557
• LogD (pH = 7.4): 1.6847354
• Log P: 1.684762
• 摩尔折射率: 105.7478 cm^3
• 极化性: 38.56825 Å^3
• 极化表面积: 80.98 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: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.48
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 2