N-({2-[(dimethylamino)methyl]phenyl}methyl)-N,1,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 620838
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c12c(nc(nc1N(Cc1c(CN(C)C)cccc1)C)C)n(nc2)C
• Canonical SMILES: CN(Cc1ccccc1CN(c1nc(C)nc2c1cnn2C)C)C
• InChI: InChI=1S/C18H24N6/c1-13-20-17(16-10-19-24(5)18(16)21-13)23(4)12-15-9-7-6-8-14(15)11-22(2)3/h6-10H,11-12H2,1-5H3
• InChIKey: DXIDEWOGZWMNOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-N,1,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-N,1,6-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-{2-[(dimethylamino)methyl]benzyl}-N,1,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.49805236
• LogD (pH = 7.4): 1.3539532
• Log P: 2.8332484
• 摩尔折射率: 110.4278 cm^3
• 极化性: 37.18351 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.92
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5