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

• ChemBase编号: 745242
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: C(=O)(N1Cc2c([nH]cn2)CC1)c1c(nccc1)SCCc1ccccc1
• Canonical SMILES: O=C(c1cccnc1SCCc1ccccc1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C20H20N4OS/c25-20(24-11-8-17-18(13-24)23-14-22-17)16-7-4-10-21-19(16)26-12-9-15-5-2-1-3-6-15/h1-7,10,14H,8-9,11-13H2,(H,22,23)
• InChIKey: SUMFDNDFQFPRAY-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-[(2-phenylethyl)sulfanyl]pyridine
• IUPAC传统名: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-[(2-phenylethyl)sulfanyl]pyridine
• 别名: 5-({2-[(2-phenylethyl)thio]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): 2.0728352
• LogD (pH = 7.4): 2.5875943
• Log P: 2.60426
• 摩尔折射率: 105.6048 cm^3
• 极化性: 39.727814 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.62
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5