2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-6,7-dimethyl-1H-1,3-benzodiazole

• ChemBase编号: 642796
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1Cc2c([nH]cn2)CC1
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H19N5/c1-10-3-4-13-16(11(10)2)20-15(19-13)8-21-6-5-12-14(7-21)18-9-17-12/h3-4,9H,5-8H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: VQYQUYIGSOKIFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-6,7-dimethyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-4,5-dimethyl-3H-1,3-benzodiazole
• 别名: 5-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.029847
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.26920834
• LogD (pH = 7.4): 1.6085194
• Log P: 1.7195731
• 摩尔折射率: 83.2633 cm^3
• 极化性: 32.67868 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -2.06
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 2