4-({2-[2-(dimethylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}methyl)benzene-1-sulfonamide

• ChemBase编号: 567038
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: S(=O)(=O)(c1ccc(Cn2c(c3cnc(nc3)N(C)C)ncc2)cc1)N
• Canonical SMILES: CN(c1ncc(cn1)c1nccn1Cc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C16H18N6O2S/c1-21(2)16-19-9-13(10-20-16)15-18-7-8-22(15)11-12-3-5-14(6-4-12)25(17,23)24/h3-10H,11H2,1-2H3,(H2,17,23,24)
• InChIKey: MMXLGSDYCKOAOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[2-(dimethylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-({2-[2-(dimethylamino)pyrimidin-5-yl]imidazol-1-yl}methyl)benzenesulfonamide
• 别名: 4-({2-[2-(dimethylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.380432
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.88872665
• LogD (pH = 7.4): 1.2868159
• Log P: 1.2970455
• 摩尔折射率: 106.8205 cm^3
• 极化性: 37.08871 Å^3
• 极化表面积: 107.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.48
• 极化表面积: 107.0 Å^2
• 可自由旋转的化学键: 5