N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-(methoxymethyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 858306
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c12c(nc(nc1N(CCc1c([nH]nc1C)C)C)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N(CCc2c(C)n[nH]c2C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H23N7O/c1-10-12(11(2)21-20-10)6-7-22(3)15-13-8-17-23(4)16(13)19-14(18-15)9-24-5/h8H,6-7,9H2,1-5H3,(H,20,21)
• InChIKey: POLYEZYXBWGKGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.27384
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.605891
• LogD (pH = 7.4): 1.6103333
• Log P: 1.6103902
• 摩尔折射率: 106.5221 cm^3
• 极化性: 34.85101 Å^3
• 极化表面积: 84.75 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: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.28
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 6