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

• ChemBase编号: 636920
• 分子式: C15H13N5
• 平均质量: 263.29722
• 单一同位素质量: 263.11709544
• SMILES: n1c2c([nH]c1C)cc(c1c3c(n(cc3)C)ncc1)cn2
• Canonical SMILES: Cc1nc2c([nH]1)cc(cn2)c1ccnc2c1ccn2C
• InChI: InChI=1S/C15H13N5/c1-9-18-13-7-10(8-17-14(13)19-9)11-3-5-16-15-12(11)4-6-20(15)2/h3-8H,1-2H3,(H,17,18,19)
• InChIKey: NIMOVEZVKKYSAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.0127735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5854995
• LogD (pH = 7.4): 1.6089531
• Log P: 1.6093539
• 摩尔折射率: 77.7402 cm^3
• 极化性: 31.274143 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: 2.71
• LOG S: -4.54
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 1