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

• ChemBase编号: 703628
• 分子式: C15H21N7
• 平均质量: 299.37414
• 单一同位素质量: 299.18584371
• SMILES: c12c(c(nc(n2)C)NCc2n(ccn2)CCC)c(nn1C)C
• Canonical SMILES: CCCn1ccnc1CNc1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C15H21N7/c1-5-7-22-8-6-16-12(22)9-17-14-13-10(2)20-21(4)15(13)19-11(3)18-14/h6,8H,5,7,9H2,1-4H3,(H,17,18,19)
• InChIKey: SLRDSUWVIANICU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.889964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9862874
• LogD (pH = 7.4): 1.5280542
• Log P: 1.5452435
• 摩尔折射率: 98.6929 cm^3
• 极化性: 32.309513 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: 1.18
• LOG S: -2.39
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5