4-[6-(piperazin-1-yl)pyridin-2-yl]-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 819510
• 分子式: C22H23N7
• 平均质量: 385.46492
• 单一同位素质量: 385.20149377
• SMILES: c12nc(cc(c1cc[nH]2)c1nc(N2CCNCC2)ccc1)NCc1ncccc1
• Canonical SMILES: N1CCN(CC1)c1cccc(n1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H23N7/c1-2-8-24-16(4-1)15-26-20-14-18(17-7-9-25-22(17)28-20)19-5-3-6-21(27-19)29-12-10-23-11-13-29/h1-9,14,23H,10-13,15H2,(H2,25,26,28)
• InChIKey: ZYGOTXASHNAXBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(piperazin-1-yl)pyridin-2-yl]-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-[6-(piperazin-1-yl)pyridin-2-yl]-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(6-piperazin-1-ylpyridin-2-yl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.83948
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.26009306
• LogD (pH = 7.4): 1.4582835
• Log P: 2.859282
• 摩尔折射率: 115.4858 cm^3
• 极化性: 45.048653 Å^3
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.37
• LOG S: -0.87
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 5