2-({4-[6-(piperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethan-1-ol

• ChemBase编号: 519061
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(N2CCCCC2)ncn1)NCCO
• Canonical SMILES: OCCNc1nc2[nH]ccc2c(c1)c1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C18H22N6O/c25-9-6-19-16-10-14(13-4-5-20-18(13)23-16)15-11-17(22-12-21-15)24-7-2-1-3-8-24/h4-5,10-12,25H,1-3,6-9H2,(H2,19,20,23)
• InChIKey: JWIUDEGXPOXFQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[6-(piperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({4-[6-(piperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)ethanol
• 别名: 2-{[4-(6-piperidin-1-ylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 14.766476
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.1108525
• LogD (pH = 7.4): 2.259098
• Log P: 2.261364
• 摩尔折射率: 100.0524 cm^3
• 极化性: 38.196533 Å^3
• 极化表面积: 89.96 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: 1.59
• LOG S: -3.03
• 极化表面积: 89.96 Å^2
• 可自由旋转的化学键: 5