4-[(2-cyclohexylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide

• ChemBase编号: 402855
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: S(=O)(=O)(N1CCN(Cc2cnc(nc2)C2CCCCC2)CC1)N
• Canonical SMILES: NS(=O)(=O)N1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C15H25N5O2S/c16-23(21,22)20-8-6-19(7-9-20)12-13-10-17-15(18-11-13)14-4-2-1-3-5-14/h10-11,14H,1-9,12H2,(H2,16,21,22)
• InChIKey: YTLYBWJUPJCKBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide
• IUPAC传统名: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide
• 别名: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.418276
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5036484
• LogD (pH = 7.4): 0.7150328
• Log P: 0.7185581
• 摩尔折射率: 89.7886 cm^3
• 极化性: 35.645184 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -1.53
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3