N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,1-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 722266
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c12c(nc(nc1N(Cc1n[nH]c(c1)COC)C)c1cnccc1)n(nc2)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(c1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C18H20N8O/c1-25(10-13-7-14(11-27-3)24-23-13)17-15-9-20-26(2)18(15)22-16(21-17)12-5-4-6-19-8-12/h4-9H,10-11H2,1-3H3,(H,23,24)
• InChIKey: OGUHMHVKIUTCIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,1-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,1-dimethyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,1-dimethyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.776536
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6459988
• LogD (pH = 7.4): 1.6645068
• Log P: 1.6647656
• 摩尔折射率: 125.1247 cm^3
• 极化性: 38.92718 Å^3
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.35
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 6