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

• ChemBase编号: 817361
• 分子式: C14H20N8O
• 平均质量: 316.3616
• 单一同位素质量: 316.1760073
• SMILES: c12c(c(nc(n1)COC)NCCc1n(cnn1)CC)cnn2C
• Canonical SMILES: COCc1nc(NCCc2nncn2CC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H20N8O/c1-4-22-9-16-20-12(22)5-6-15-13-10-7-17-21(2)14(10)19-11(18-13)8-23-3/h7,9H,4-6,8H2,1-3H3,(H,15,18,19)
• InChIKey: FPFJENSTAJWVSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.584631
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.29980394
• LogD (pH = 7.4): -0.29903597
• Log P: -0.29902616
• 摩尔折射率: 100.9464 cm^3
• 极化性: 32.24455 Å^3
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.69
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 7