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

• ChemBase编号: 682086
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: c1(c(nn(c1C)CC)C)C(Nc1c2c(nc(n1)CC)n(nc2)C)C
• Canonical SMILES: CCc1nc(NC(c2c(C)nn(c2C)CC)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H25N7/c1-7-14-20-16(13-9-18-23(6)17(13)21-14)19-10(3)15-11(4)22-24(8-2)12(15)5/h9-10H,7-8H2,1-6H3,(H,19,20,21)
• InChIKey: VLTADTUDLCCEIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-ethyl-N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.955004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3626618
• LogD (pH = 7.4): 2.3646786
• Log P: 2.3647044
• 摩尔折射率: 120.0892 cm^3
• 极化性: 35.902885 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: 2.12
• LOG S: -3.4
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5