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

• ChemBase编号: 728037
• 分子式: C14H11N5
• 平均质量: 249.27064
• 单一同位素质量: 249.10144538
• SMILES: c12c(ccn1C)c(c1nc3[nH]cnc3cc1)ccn2
• Canonical SMILES: Cn1ccc2c1nccc2c1ccc2c(n1)[nH]cn2
• InChI: InChI=1S/C14H11N5/c1-19-7-5-10-9(4-6-15-14(10)19)11-2-3-12-13(18-11)17-8-16-12/h2-8H,1H3,(H,16,17,18)
• InChIKey: IKAWCKQMYJDHRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3H-imidazo[4,5-b]pyridin-5-yl}-1-methyl-1H-pyrrolo[2,3-b]pyridine
• IUPAC传统名: 4-{3H-imidazo[4,5-b]pyridin-5-yl}-1-methylpyrrolo[2,3-b]pyridine
• 别名: 5-(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: 11.8644905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.909772
• LogD (pH = 7.4): 1.9145219
• Log P: 1.914597
• 摩尔折射率: 71.3073 cm^3
• 极化性: 29.510683 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.22
• LOG S: -4.03
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 1