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

• ChemBase编号: 599500
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: c12c(c(nc(n1)CCC)NC(Cc1[nH]nc(c1)C)C)cnn2C
• Canonical SMILES: CCCc1nc(NC(Cc2[nH]nc(c2)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H23N7/c1-5-6-14-19-15(13-9-17-23(4)16(13)20-14)18-10(2)7-12-8-11(3)21-22-12/h8-10H,5-7H2,1-4H3,(H,21,22)(H,18,19,20)
• InChIKey: VRSVWZOKZIZVGR-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-propyl-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-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.186917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.050779
• LogD (pH = 7.4): 2.1896513
• Log P: 2.1917305
• 摩尔折射率: 104.3188 cm^3
• 极化性: 34.14625 Å^3
• 极化表面积: 84.31 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: 2
• Log P: 2.37
• LOG S: -3.51
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6