6-(1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperidin-3-yl)pyrimidin-4-ol

• ChemBase编号: 644743
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12c(c(C(=O)N3CC(c4cc(ncn4)O)CCC3)cc(n2)C)c(nn1C)C
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1cc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C19H22N6O2/c1-11-7-14(17-12(2)23-24(3)18(17)22-11)19(27)25-6-4-5-13(9-25)15-8-16(26)21-10-20-15/h7-8,10,13H,4-6,9H2,1-3H3,(H,20,21,26)
• InChIKey: BYONCRRTHGLEEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 6-(1-{1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl}piperidin-3-yl)pyrimidin-4-ol
• 别名: 6-{1-[(1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-4-yl)carbonyl]piperidin-3-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0547374
• LogD (pH = 7.4): 1.0548457
• Log P: 1.0548677
• 摩尔折射率: 112.332 cm^3
• 极化性: 38.121265 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.46
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 2