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

• ChemBase编号: 734017
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cc(O)ccc1)Cc1c(c(ncc1CO)C)O
• Canonical SMILES: OCc1cnc(c(c1CN1CCc2c(C1c1cccc(c1)O)nc[nH]2)O)C
• InChI: InChI=1S/C20H22N4O3/c1-12-20(27)16(14(10-25)8-21-12)9-24-6-5-17-18(23-11-22-17)19(24)13-3-2-4-15(26)7-13/h2-4,7-8,11,19,25-27H,5-6,9-10H2,1H3,(H,22,23)
• InChIKey: MTGRNPJSAJFJGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.187671
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.30743122
• LogD (pH = 7.4): 0.66871643
• Log P: 0.6138292
• 摩尔折射率: 102.5136 cm^3
• 极化性: 38.94411 Å^3
• 极化表面积: 105.5 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: 4
• Log P: -0.43
• LOG S: 0.08
• 极化表面积: 105.5 Å^2
• 可自由旋转的化学键: 4