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

• ChemBase编号: 455371
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12nc(cc(c1cc[nH]2)c1nnc(N2CCCCCC2)cc1)NCCO
• Canonical SMILES: OCCNc1cc(c2ccc(nn2)N2CCCCCC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C19H24N6O/c26-12-9-20-17-13-15(14-7-8-21-19(14)22-17)16-5-6-18(24-23-16)25-10-3-1-2-4-11-25/h5-8,13,26H,1-4,9-12H2,(H2,20,21,22)
• InChIKey: JLGFJBGHBJVKCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.749548
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.301838
• LogD (pH = 7.4): 2.4300826
• Log P: 2.4320006
• 摩尔折射率: 105.6955 cm^3
• 极化性: 40.04857 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: 1.87
• LOG S: -3.37
• 极化表面积: 89.96 Å^2
• 可自由旋转的化学键: 5