N-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}pyrimidin-2-yl)benzenesulfonamide

• ChemBase编号: 565321
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: S(=O)(=O)(Nc1ncc(CN2Cc3c([nH]cn3)CC2)cn1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)Nc1ncc(cn1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H18N6O2S/c24-26(25,14-4-2-1-3-5-14)22-17-18-8-13(9-19-17)10-23-7-6-15-16(11-23)21-12-20-15/h1-5,8-9,12H,6-7,10-11H2,(H,20,21)(H,18,19,22)
• InChIKey: WATJWDSCPCBWFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}pyrimidin-2-yl)benzenesulfonamide
• IUPAC传统名: N-(5-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}pyrimidin-2-yl)benzenesulfonamide
• 别名: N-[5-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylmethyl)pyrimidin-2-yl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 6.7744627
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2675526
• LogD (pH = 7.4): -0.16362205
• Log P: -0.19845729
• 摩尔折射率: 98.3859 cm^3
• 极化性: 37.918938 Å^3
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.26
• LOG S: -1.98
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 4