4-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}piperazine-1-sulfonamide

• ChemBase编号: 391321
• 分子式: C15H18ClN5O2S
• 平均质量: 367.85372
• 单一同位素质量: 367.08697352
• SMILES: S(=O)(=O)(N1CCN(Cc2cnc(nc2)c2ccc(cc2)Cl)CC1)N
• Canonical SMILES: Clc1ccc(cc1)c1ncc(cn1)CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C15H18ClN5O2S/c16-14-3-1-13(2-4-14)15-18-9-12(10-19-15)11-20-5-7-21(8-6-20)24(17,22)23/h1-4,9-10H,5-8,11H2,(H2,17,22,23)
• InChIKey: XZFNUNABQTZINL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}piperazine-1-sulfonamide
• IUPAC传统名: 4-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}piperazine-1-sulfonamide
• 别名: 4-{[2-(4-chlorophenyl)pyrimidin-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): 0.7722834
• LogD (pH = 7.4): 1.1426113
• Log P: 1.150171
• 摩尔折射率: 104.1779 cm^3
• 极化性: 37.545376 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: 0.55
• LOG S: -1.34
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3