6-(methoxymethyl)-1-methyl-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 840912
• 分子式: C16H17N9O
• 平均质量: 351.36588
• 单一同位素质量: 351.15560621
• SMILES: c12c(c(nc(n1)COC)NCc1nc(n[nH]1)c1ccncc1)cnn2C
• Canonical SMILES: COCc1nc(NCc2[nH]nc(n2)c2ccncc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H17N9O/c1-25-16-11(7-19-25)15(21-13(22-16)9-26-2)18-8-12-20-14(24-23-12)10-3-5-17-6-4-10/h3-7H,8-9H2,1-2H3,(H,18,21,22)(H,20,23,24)
• InChIKey: WDNMSVGERATVBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-1-methyl-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-1-methyl-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-1-methyl-N-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 7.766407
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.9787271
• LogD (pH = 7.4): 0.8329975
• Log P: 0.9831807
• 摩尔折射率: 119.5464 cm^3
• 极化性: 36.223553 Å^3
• 极化表面积: 119.32 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: 7
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.14
• 极化表面积: 119.32 Å^2
• 可自由旋转的化学键: 6