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

• ChemBase编号: 840659
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12C(N(Cc3c(c(ncc3CO)C)O)CCc1[nH]cn2)Cc1ccccc1
• Canonical SMILES: OCc1cnc(c(c1CN1CCc2c(C1Cc1ccccc1)nc[nH]2)O)C
• InChI: InChI=1S/C21H24N4O2/c1-14-21(27)17(16(12-26)10-22-14)11-25-8-7-18-20(24-13-23-18)19(25)9-15-5-3-2-4-6-15/h2-6,10,13,19,26-27H,7-9,11-12H2,1H3,(H,23,24)
• InChIKey: NYQBUDPOFZLSIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.317057
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.61727214
• LogD (pH = 7.4): 0.8379706
• Log P: 1.0200442
• 摩尔折射率: 105.2877 cm^3
• 极化性: 40.100765 Å^3
• 极化表面积: 85.27 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: 5
• 质子供体: 3
• Log P: 1.43
• LOG S: -3.08
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 5