3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-(methylsulfanyl)pyridine

• ChemBase编号: 522856
• 分子式: C13H14N4OS
• 平均质量: 274.34146
• 单一同位素质量: 274.08883209
• SMILES: C(=O)(N1Cc2c([nH]cn2)CC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C13H14N4OS/c1-19-12-9(3-2-5-14-12)13(18)17-6-4-10-11(7-17)16-8-15-10/h2-3,5,8H,4,6-7H2,1H3,(H,15,16)
• InChIKey: IPVLIPYREMSZPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-(methylsulfanyl)pyridine
• IUPAC传统名: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-(methylsulfanyl)pyridine
• 别名: 5-{[2-(methylthio)pyridin-3-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16345131
• LogD (pH = 7.4): 0.6782376
• Log P: 0.6949036
• 摩尔折射率: 76.188 cm^3
• 极化性: 28.383348 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.48
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2