5-(hydroxymethyl)-2-methyl-4-{[4-(thiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridin-3-ol

• ChemBase编号: 654068
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cscc1)Cc1c(c(ncc1CO)C)O
• Canonical SMILES: OCc1cnc(c(c1CN1CCc2c(C1c1cscc1)nc[nH]2)O)C
• InChI: InChI=1S/C18H20N4O2S/c1-11-18(24)14(13(8-23)6-19-11)7-22-4-2-15-16(21-10-20-15)17(22)12-3-5-25-9-12/h3,5-6,9-10,17,23-24H,2,4,7-8H2,1H3,(H,20,21)
• InChIKey: PPLOFSQYJUEPBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-2-methyl-4-{[4-(thiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridin-3-ol
• IUPAC传统名: 5-(hydroxymethyl)-2-methyl-4-{[4-(thiophen-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridin-3-ol
• 别名: 5-(hydroxymethyl)-2-methyl-4-{[4-(3-thienyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.2191725
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.37663794
• LogD (pH = 7.4): 0.73145336
• Log P: 0.6620114
• 摩尔折射率: 97.6385 cm^3
• 极化性: 37.003506 Å^3
• 极化表面积: 85.27 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: 5
• 质子供体: 3
• Log P: -0.02
• LOG S: -0.77
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 4