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

• ChemBase编号: 351684
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1c(N2CC(c3nc(nc(c3)O)C)CCC2)ccc2c1[nH]cc2
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C17H19N5O/c1-11-19-14(9-16(23)20-11)13-3-2-8-22(10-13)15-5-4-12-6-7-18-17(12)21-15/h4-7,9,13H,2-3,8,10H2,1H3,(H,18,21)(H,19,20,23)
• InChIKey: VGTMLURAHPPQKL-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-3-yl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-3-yl)pyrimidin-4-ol
• 别名: 2-methyl-6-[1-(1H-pyrrolo[2,3-b]pyridin-6-yl)piperidin-3-yl]pyrimidin-4-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.82

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.670643
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.976963
• LogD (pH = 7.4): 3.5198703
• Log P: 3.5344715
• 摩尔折射率: 89.4991 cm^3
• 极化性: 33.684574 Å^3
• 极化表面积: 77.93 Å^2