N-{2-[ethyl(3-methylphenyl)amino]ethyl}-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 574011
• 分子式: C16H19F3N4
• 平均质量: 324.3440696
• 单一同位素质量: 324.15618129
• SMILES: n1c(C(F)(F)F)nccc1NCCN(c1cc(ccc1)C)CC
• Canonical SMILES: CCN(c1cccc(c1)C)CCNc1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N4/c1-3-23(13-6-4-5-12(2)11-13)10-9-20-14-7-8-21-15(22-14)16(17,18)19/h4-8,11H,3,9-10H2,1-2H3,(H,20,21,22)
• InChIKey: NTNGDYSYEMAAJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-{2-[ethyl(3-methylphenyl)amino]ethyl}-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-ethyl-N-(3-methylphenyl)-N'-[2-(trifluoromethyl)pyrimidin-4-yl]ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.13201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5614796
• LogD (pH = 7.4): 4.647921
• Log P: 4.6491423
• 摩尔折射率: 87.1716 cm^3
• 极化性: 30.586973 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.47
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7