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

• ChemBase编号: 757602
• 分子式: C14H20N8S
• 平均质量: 332.4272
• 单一同位素质量: 332.15316368
• SMILES: n1(c(nnc1C)SCCNc1c2c(nc(n1)C)n(nc2)C)CC
• Canonical SMILES: CCn1c(SCCNc2nc(C)nc3c2cnn3C)nnc1C
• InChI: InChI=1S/C14H20N8S/c1-5-22-10(3)19-20-14(22)23-7-6-15-12-11-8-16-21(4)13(11)18-9(2)17-12/h8H,5-7H2,1-4H3,(H,15,17,18)
• InChIKey: PENFWHJLKONKCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.929604
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.964121
• LogD (pH = 7.4): 0.9648559
• Log P: 0.9648653
• 摩尔折射率: 106.8191 cm^3
• 极化性: 34.52537 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.79
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6