N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-methanesulfonamidoacetamide

• ChemBase编号: 442622
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: n1(c2c(CNC(=O)CNS(=O)(=O)C)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(CNS(=O)(=O)C)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C16H17N5O3S/c1-25(23,24)20-10-15(22)18-9-12-5-4-8-17-16(12)21-11-19-13-6-2-3-7-14(13)21/h2-8,11,20H,9-10H2,1H3,(H,18,22)
• InChIKey: DCIJZKSKKYAVKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-methanesulfonamidoacetamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-methanesulfonamidoacetamide
• 别名: N~1~-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-N~2~-(methylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 10.149668
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.29237583
• LogD (pH = 7.4): -0.15061808
• Log P: -0.14770578
• 摩尔折射率: 102.4404 cm^3
• 极化性: 37.24404 Å^3
• 极化表面积: 105.98 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: -0.27
• LOG S: -2.9
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 5