1,3,6-trimethyl-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 380592
• 分子式: C15H22N8
• 平均质量: 314.38878
• 单一同位素质量: 314.19674274
• SMILES: c12c(c(nc(n2)C)NC(c2n(cnn2)C(C)C)C)c(nn1C)C
• Canonical SMILES: Cc1nc(NC(c2nncn2C(C)C)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C15H22N8/c1-8(2)23-7-16-20-14(23)10(4)17-13-12-9(3)21-22(6)15(12)19-11(5)18-13/h7-8,10H,1-6H3,(H,17,18,19)
• InChIKey: WDMKJSAWHKDBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,6-trimethyl-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.317858
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.74684453
• LogD (pH = 7.4): 0.8735986
• Log P: 0.8754815
• 摩尔折射率: 103.2978 cm^3
• 极化性: 33.282684 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.24
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 4