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

• ChemBase编号: 595847
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)Cc1c(c(ncc1CO)C)O
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)Cc1c(CO)cnc(c1O)C
• InChI: InChI=1S/C21H24N4O3/c1-13-20(27)17(15(12-26)9-22-13)10-25-7-6-18-19(11-25)24-21(23-18)14-4-3-5-16(8-14)28-2/h3-5,8-9,26-27H,6-7,10-12H2,1-2H3,(H,23,24)
• InChIKey: NOVMQFKSJQRZEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-4-{[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-methylpyridin-3-ol
• IUPAC传统名: 5-(hydroxymethyl)-4-{[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-methylpyridin-3-ol
• 别名: 5-(hydroxymethyl)-4-{[2-(3-methoxyphenyl)-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: 8.227503
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.5080926
• LogD (pH = 7.4): 0.8301955
• Log P: 0.79817915
• 摩尔折射率: 117.7396 cm^3
• 极化性: 41.523857 Å^3
• 极化表面积: 94.5 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: 6
• 质子供体: 3
• Log P: 1.19
• LOG S: -1.98
• 极化表面积: 94.5 Å^2
• 可自由旋转的化学键: 5