4-[2-(2-cyclohexylpyrimidin-5-yl)-1H-imidazol-1-yl]benzene-1-sulfonamide

• ChemBase编号: 506556
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: S(=O)(=O)(c1ccc(n2c(c3cnc(nc3)C3CCCCC3)ncc2)cc1)N
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)n1ccnc1c1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H21N5O2S/c20-27(25,26)17-8-6-16(7-9-17)24-11-10-21-19(24)15-12-22-18(23-13-15)14-4-2-1-3-5-14/h6-14H,1-5H2,(H2,20,25,26)
• InChIKey: ISTOLSMTPYPHBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-cyclohexylpyrimidin-5-yl)-1H-imidazol-1-yl]benzene-1-sulfonamide
• IUPAC传统名: 4-[2-(2-cyclohexylpyrimidin-5-yl)imidazol-1-yl]benzenesulfonamide
• 别名: 4-[2-(2-cyclohexylpyrimidin-5-yl)-1H-imidazol-1-yl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.796732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7390776
• LogD (pH = 7.4): 2.9790938
• Log P: 2.983595
• 摩尔折射率: 123.7568 cm^3
• 极化性: 41.413353 Å^3
• 极化表面积: 103.76 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: 2.86
• LOG S: -4.44
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 4