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

• ChemBase编号: 586330
• 分子式: C18H14N8
• 平均质量: 342.35736
• 单一同位素质量: 342.13414249
• SMILES: n1nc2c([nH]1)cc(c1c3c(nc(c1)NCc1cnccc1)[nH]cc3)cn2
• Canonical SMILES: c1ccc(cn1)CNc1cc(c2cnc3c(c2)[nH]nn3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H14N8/c1-2-11(8-19-4-1)9-21-16-7-14(13-3-5-20-17(13)23-16)12-6-15-18(22-10-12)25-26-24-15/h1-8,10H,9H2,(H2,20,21,23)(H,22,24,25,26)
• InChIKey: LTJSKRBTIPFRND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-(3-pyridinylmethyl)-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: 7.1832185
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.4143573
• LogD (pH = 7.4): 1.454552
• Log P: 1.661927
• 摩尔折射率: 100.4554 cm^3
• 极化性: 38.502476 Å^3
• 极化表面积: 108.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.33
• LOG S: -2.64
• 极化表面积: 108.06 Å^2
• 可自由旋转的化学键: 4