4-{2-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}-1-methyl-1H-pyrrolo[2,3-b]pyridine

• ChemBase编号: 418378
• 分子式: C16H15N5
• 平均质量: 277.3238
• 单一同位素质量: 277.13274551
• SMILES: c12c(ccn1C)c(c1cc3nc([nH]c3nc1)CC)ccn2
• Canonical SMILES: CCc1[nH]c2c(n1)cc(cn2)c1ccnc2c1ccn2C
• InChI: InChI=1S/C16H15N5/c1-3-14-19-13-8-10(9-18-15(13)20-14)11-4-6-17-16-12(11)5-7-21(16)2/h4-9H,3H2,1-2H3,(H,18,19,20)
• InChIKey: TZUJYSMNPDTLSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}-1-methyl-1H-pyrrolo[2,3-b]pyridine
• IUPAC传统名: 4-{2-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}-1-methylpyrrolo[2,3-b]pyridine
• 别名: 2-ethyl-6-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 12.241291
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3307247
• LogD (pH = 7.4): 2.3520608
• Log P: 2.3523471
• 摩尔折射率: 80.7469 cm^3
• 极化性: 33.114876 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.24
• LOG S: -5.1
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2