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

• ChemBase编号: 440746
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: c12nc(nc(c1cnn2C)NCc1c(n(nc1)CC)C)c1ccncc1
• Canonical SMILES: CCn1ncc(c1C)CNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C18H20N8/c1-4-26-12(2)14(10-22-26)9-20-17-15-11-21-25(3)18(15)24-16(23-17)13-5-7-19-8-6-13/h5-8,10-11H,4,9H2,1-3H3,(H,20,23,24)
• InChIKey: OIVXTQBLIUDEPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.343397
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7117594
• LogD (pH = 7.4): 1.7140552
• Log P: 1.7140845
• 摩尔折射率: 135.0818 cm^3
• 极化性: 38.07338 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -3.45
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5