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

• ChemBase编号: 513465
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(c1c2c(nc(n1)COC)n(nc2)C)C
• Canonical SMILES: COCc1nc(N(Cc2c(C)nn(c2C)C(C)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H27N7O/c1-11(2)25-13(4)15(12(3)22-25)9-23(5)17-14-8-19-24(6)18(14)21-16(20-17)10-26-7/h8,11H,9-10H2,1-7H3
• InChIKey: BIOVEBIJTGYYIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1301312
• LogD (pH = 7.4): 2.131933
• Log P: 2.131956
• 摩尔折射率: 126.1505 cm^3
• 极化性: 38.520554 Å^3
• 极化表面积: 73.89 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: 0
• Log P: 1.32
• LOG S: -2.93
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 6