1,3,6-trimethyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 526930
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: c12c(c(nc(n2)C)NCc2n(cnc2)CC(C)C)c(nn1C)C
• Canonical SMILES: Cc1nc(NCc2cncn2CC(C)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C16H23N7/c1-10(2)8-23-9-17-6-13(23)7-18-15-14-11(3)21-22(5)16(14)20-12(4)19-15/h6,9-10H,7-8H2,1-5H3,(H,18,19,20)
• InChIKey: WIVLSFPMYSORAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,6-trimethyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3,6-trimethyl-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.785517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0352205
• LogD (pH = 7.4): 1.5696173
• Log P: 1.6055226
• 摩尔折射率: 103.715 cm^3
• 极化性: 34.148323 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.58
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5