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

• ChemBase编号: 563727
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1c(N2CCC(c3nc(nc(c3)O)C)CC2)ccc2c1[nH]cc2
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C17H19N5O/c1-11-19-14(10-16(23)20-11)12-5-8-22(9-6-12)15-3-2-13-4-7-18-17(13)21-15/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,18,21)(H,19,20,23)
• InChIKey: YZHOLCCXHJQWIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.692646
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8266447
• LogD (pH = 7.4): 3.373722
• Log P: 3.388532
• 摩尔折射率: 89.6531 cm^3
• 极化性: 33.684982 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.81
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 2