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

• ChemBase编号: 502055
• 分子式: C16H15N5OS2
• 平均质量: 357.4532
• 单一同位素质量: 357.07180213
• SMILES: c1(nc(sc1)SC)C(=O)N1Cc2nc([nH]c2CC1)c1cnccc1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C16H15N5OS2/c1-23-16-20-13(9-24-16)15(22)21-6-4-11-12(8-21)19-14(18-11)10-3-2-5-17-7-10/h2-3,5,7,9H,4,6,8H2,1H3,(H,18,19)
• InChIKey: NBYDYCPYBQUSLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.449749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6851625
• LogD (pH = 7.4): 1.8514845
• Log P: 1.8541094
• 摩尔折射率: 105.2858 cm^3
• 极化性: 36.461018 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.21
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3