N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N,1,3-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 828431
• 分子式: C15H21N7
• 平均质量: 299.37414
• 单一同位素质量: 299.18584371
• SMILES: c12c(n(nc1C)C)ncnc2N(Cc1c(n(nc1)CC)C)C
• Canonical SMILES: CCn1ncc(c1C)CN(c1ncnc2c1c(C)nn2C)C
• InChI: InChI=1S/C15H21N7/c1-6-22-11(3)12(7-18-22)8-20(4)14-13-10(2)19-21(5)15(13)17-9-16-14/h7,9H,6,8H2,1-5H3
• InChIKey: ZOCJZAZCJUNKMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N,1,3-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,1,3-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N,1,3-trimethyl-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): 0.63773113
• LogD (pH = 7.4): 1.3793392
• Log P: 1.4065095
• 摩尔折射率: 110.6539 cm^3
• 极化性: 32.30205 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: 1.57
• LOG S: -2.72
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4