3-{[4-(1H-1,3-benzodiazol-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-N-methylpyridin-2-amine

• ChemBase编号: 597392
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c1(C2N(Cc3c(nccc3)NC)CCc3c2nc[nH]3)nc2c([nH]1)cccc2
• Canonical SMILES: CNc1ncccc1CN1CCc2c(C1c1nc3c([nH]1)cccc3)nc[nH]2
• InChI: InChI=1S/C20H21N7/c1-21-19-13(5-4-9-22-19)11-27-10-8-16-17(24-12-23-16)18(27)20-25-14-6-2-3-7-15(14)26-20/h2-7,9,12,18H,8,10-11H2,1H3,(H,21,22)(H,23,24)(H,25,26)
• InChIKey: AEOYUAYLPXVSJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.240539
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.73753417
• LogD (pH = 7.4): 1.7390807
• Log P: 1.7831014
• 摩尔折射率: 106.0394 cm^3
• 极化性: 40.8189 Å^3
• 极化表面积: 85.52 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: 4
• 质子供体: 3
• Log P: 1.12
• LOG S: -1.77
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 4