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

• ChemBase编号: 516510
• 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)N(Cc2n(ccn2)CC)C)c(nn1C)C
• Canonical SMILES: CCn1ccnc1CN(c1nc(C)nc2c1c(C)nn2C)C
• InChI: InChI=1S/C15H21N7/c1-6-22-8-7-16-12(22)9-20(4)14-13-10(2)19-21(5)15(13)18-11(3)17-14/h7-8H,6,9H2,1-5H3
• InChIKey: IYUMRCJDYWWKJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0476298
• LogD (pH = 7.4): 1.6793739
• Log P: 1.6978259
• 摩尔折射率: 98.4037 cm^3
• 极化性: 32.30931 Å^3
• 极化表面积: 64.66 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: 4
• 质子供体: 0
• Log P: 0.18
• LOG S: -2.85
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4