2-(2-methylpyrimidin-5-yl)-N,1-bis(propan-2-yl)-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase编号: 532688
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(nc2c(n1C(C)C)ccc(S(=O)(=O)NC(C)C)c2)c1cnc(nc1)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccc2c(c1)nc(n2C(C)C)c1cnc(nc1)C)C
• InChI: InChI=1S/C18H23N5O2S/c1-11(2)22-26(24,25)15-6-7-17-16(8-15)21-18(23(17)12(3)4)14-9-19-13(5)20-10-14/h6-12,22H,1-5H3
• InChIKey: AOWAXTSCYOEFIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpyrimidin-5-yl)-N,1-bis(propan-2-yl)-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC传统名: N,1-diisopropyl-2-(2-methylpyrimidin-5-yl)-1,3-benzodiazole-5-sulfonamide
• 别名: N,1-diisopropyl-2-(2-methylpyrimidin-5-yl)-1H-benzimidazole-5-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.856034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.592693
• LogD (pH = 7.4): 2.593248
• Log P: 2.5946589
• 摩尔折射率: 111.6449 cm^3
• 极化性: 41.13832 Å^3
• 极化表面积: 89.77 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: 2.67
• LOG S: -4.23
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4