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

• ChemBase编号: 323880
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: S(=O)(=O)(N1CCN(Cc2cnc(nc2)NCc2ccccc2)CC1)N
• Canonical SMILES: NS(=O)(=O)N1CCN(CC1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C16H22N6O2S/c17-25(23,24)22-8-6-21(7-9-22)13-15-11-19-16(20-12-15)18-10-14-4-2-1-3-5-14/h1-5,11-12H,6-10,13H2,(H2,17,23,24)(H,18,19,20)
• InChIKey: UGIGKAJYLKIWGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.418005
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.24985649
• LogD (pH = 7.4): -0.023671437
• Log P: -0.019832183
• 摩尔折射率: 98.7144 cm^3
• 极化性: 37.967648 Å^3
• 极化表面积: 104.45 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: 2
• Log P: -0.53
• LOG S: -1.69
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 5