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

• ChemBase编号: 402208
• 分子式: C14H15N5
• 平均质量: 253.3024
• 单一同位素质量: 253.13274551
• SMILES: c1(nc2c(n1C)cccc2)C1c2nc[nH]c2CCN1
• Canonical SMILES: Cn1c(nc2c1cccc2)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C14H15N5/c1-19-11-5-3-2-4-9(11)18-14(19)13-12-10(6-7-15-13)16-8-17-12/h2-5,8,13,15H,6-7H2,1H3,(H,16,17)
• InChIKey: QZDHBYOQZJRJTR-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-4-yl}-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-methyl-1,3-benzodiazole
• 别名: 4-(1-methyl-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.907556
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.07396225
• LogD (pH = 7.4): 0.9915242
• Log P: 1.0496932
• 摩尔折射率: 72.6784 cm^3
• 极化性: 29.064758 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.19
• LOG S: -1.51
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 1