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

• ChemBase编号: 331918
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: n1c(c(cnc1c1ccc(CN(C)C)cc1)C)N(C)C
• Canonical SMILES: CN(Cc1ccc(cc1)c1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C16H22N4/c1-12-10-17-15(18-16(12)20(4)5)14-8-6-13(7-9-14)11-19(2)3/h6-10H,11H2,1-5H3
• InChIKey: JQTHSGUFFCRWNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4767834
• LogD (pH = 7.4): 2.3860736
• Log P: 3.6586294
• 摩尔折射率: 96.4594 cm^3
• 极化性: 32.482018 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.43
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4