N-({2-[(dimethylamino)methyl]phenyl}methyl)-5,6-dimethylpyrimidin-4-amine

• ChemBase编号: 611900
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1(c(ncnc1C)NCc1c(CN(C)C)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1CNc1ncnc(c1C)C)C
• InChI: InChI=1S/C16H22N4/c1-12-13(2)18-11-19-16(12)17-9-14-7-5-6-8-15(14)10-20(3)4/h5-8,11H,9-10H2,1-4H3,(H,17,18,19)
• InChIKey: MXLDWJRRTAADNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-5,6-dimethylpyrimidin-4-amine
• IUPAC传统名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-5,6-dimethylpyrimidin-4-amine
• 别名: N-{2-[(dimethylamino)methyl]benzyl}-5,6-dimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.700788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2255894
• LogD (pH = 7.4): 0.9379013
• Log P: 2.4276326
• 摩尔折射率: 86.0176 cm^3
• 极化性: 31.69999 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -1.72
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5