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

• ChemBase编号: 556968
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c12c(n(nc1C)C)ncnc2N(Cc1cc(CN(C)C)ccc1)C
• Canonical SMILES: CN(Cc1cccc(c1)CN(c1ncnc2c1c(C)nn2C)C)C
• InChI: InChI=1S/C18H24N6/c1-13-16-17(19-12-20-18(16)24(5)21-13)23(4)11-15-8-6-7-14(9-15)10-22(2)3/h6-9,12H,10-11H2,1-5H3
• InChIKey: ZJDGMXBHGZMORE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.39
• LOG S: -2.6
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 110.3949 cm^3
• 极化性: 37.182335 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5555592
• LogD (pH = 7.4): 0.8212351
• Log P: 2.3636768