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

• ChemBase编号: 818421
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nc(c2c3c(nc(c2)NCCO)[nH]cc3)cc(n1)C)N1CCCCC1
• Canonical SMILES: OCCNc1nc2[nH]ccc2c(c1)c1cc(C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C19H24N6O/c1-13-11-16(23-19(22-13)25-8-3-2-4-9-25)15-12-17(20-7-10-26)24-18-14(15)5-6-21-18/h5-6,11-12,26H,2-4,7-10H2,1H3,(H2,20,21,24)
• InChIKey: JCQFXROCYAWLII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7663555
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.3320644
• LogD (pH = 7.4): 2.4749308
• Log P: 2.4770627
• 摩尔折射率: 104.2764 cm^3
• 极化性: 39.964954 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: 2.89
• LOG S: -4.24
• 极化表面积: 89.96 Å^2
• 可自由旋转的化学键: 5