1-methyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 608110
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: c12nc(nc(c1cnn2C)NC(Cc1[nH]nc(c1)C)C)c1cnccc1
• Canonical SMILES: CC(Nc1nc(nc2c1cnn2C)c1cccnc1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C18H20N8/c1-11(7-14-8-12(2)24-25-14)21-17-15-10-20-26(3)18(15)23-16(22-17)13-5-4-6-19-9-13/h4-6,8-11H,7H2,1-3H3,(H,24,25)(H,21,22,23)
• InChIKey: HIAGBCLNGAQUII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.186729
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7206951
• LogD (pH = 7.4): 1.7319491
• Log P: 1.7320939
• 摩尔折射率: 123.7207 cm^3
• 极化性: 38.07891 Å^3
• 极化表面积: 97.2 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: 2
• Log P: 1.11
• LOG S: -2.69
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5