2-[2-(ethylamino)pyrimidin-5-yl]-N,1-bis(propan-2-yl)-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase编号: 366889
• 分子式: C19H26N6O2S
• 平均质量: 402.51374
• 单一同位素质量: 402.1837951
• SMILES: c1(nc2c(n1C(C)C)ccc(S(=O)(=O)NC(C)C)c2)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)c1nc2c(n1C(C)C)ccc(c2)S(=O)(=O)NC(C)C
• InChI: InChI=1S/C19H26N6O2S/c1-6-20-19-21-10-14(11-22-19)18-23-16-9-15(28(26,27)24-12(2)3)7-8-17(16)25(18)13(4)5/h7-13,24H,6H2,1-5H3,(H,20,21,22)
• InChIKey: GLDURXJTQFWYFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.856041
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4667778
• LogD (pH = 7.4): 2.4679096
• Log P: 2.4692848
• 摩尔折射率: 121.9089 cm^3
• 极化性: 44.192276 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.81
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 6