N-methyl-4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 413215
• 分子式: C13H11N7
• 平均质量: 265.27334
• 单一同位素质量: 265.10759339
• SMILES: n1nc2c([nH]1)cc(c1c3c(nc(c1)NC)[nH]cc3)cn2
• Canonical SMILES: CNc1cc(c2cnc3c(c2)[nH]nn3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C13H11N7/c1-14-11-5-9(8-2-3-15-12(8)17-11)7-4-10-13(16-6-7)19-20-18-10/h2-6H,1H3,(H2,14,15,17)(H,16,18,19,20)
• InChIKey: GIXFKESNIVQDES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.1841426
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9328142
• LogD (pH = 7.4): 0.94715184
• Log P: 1.1529477
• 摩尔折射率: 77.9997 cm^3
• 极化性: 29.804121 Å^3
• 极化表面积: 95.17 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: 4
• 质子供体: 3
• Log P: 1.29
• LOG S: -3.35
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 2