2-{4-[1-(dimethylamino)ethyl]phenyl}-N-ethylpyrimidin-4-amine

• ChemBase编号: 756635
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: n1c(nccc1NCC)c1ccc(C(N(C)C)C)cc1
• Canonical SMILES: CCNc1ccnc(n1)c1ccc(cc1)C(N(C)C)C
• InChI: InChI=1S/C16H22N4/c1-5-17-15-10-11-18-16(19-15)14-8-6-13(7-9-14)12(2)20(3)4/h6-12H,5H2,1-4H3,(H,17,18,19)
• InChIKey: CSXWJNNISDJDKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(dimethylamino)ethyl]phenyl}-N-ethylpyrimidin-4-amine
• IUPAC传统名: 2-{4-[1-(dimethylamino)ethyl]phenyl}-N-ethylpyrimidin-4-amine
• 别名: 2-{4-[1-(dimethylamino)ethyl]phenyl}-N-ethylpyrimidin-4-amine

理论计算性质

JChem

• 摩尔折射率: 96.3508 cm^3
• 极化性: 32.562664 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
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20564638
• LogD (pH = 7.4): 1.7357743
• Log P: 3.2733095

Provided by Chembridge

• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.15