N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 717239
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c12c(c(nc(n1)CC)NCc1cn(nc1)Cc1ccccc1)cnn2C
• Canonical SMILES: CCc1nc(NCc2cnn(c2)Cc2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H21N7/c1-3-17-23-18(16-11-21-25(2)19(16)24-17)20-9-15-10-22-26(13-15)12-14-7-5-4-6-8-14/h4-8,10-11,13H,3,9,12H2,1-2H3,(H,20,23,24)
• InChIKey: KQXBFMBCCXBUQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1-benzylpyrazol-4-yl)methyl]-6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.583443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8289587
• LogD (pH = 7.4): 2.970865
• Log P: 2.9730139
• 摩尔折射率: 125.7932 cm^3
• 极化性: 38.288383 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.38
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6