N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 770842
• 分子式: C16H19F3N4
• 平均质量: 324.3440696
• 单一同位素质量: 324.15618129
• SMILES: C(c1nc(ncc1)NCC(c1ccc(cc1)C)N(C)C)(F)(F)F
• Canonical SMILES: CN(C(c1ccc(cc1)C)CNc1nccc(n1)C(F)(F)F)C
• InChI: InChI=1S/C16H19F3N4/c1-11-4-6-12(7-5-11)13(23(2)3)10-21-15-20-9-8-14(22-15)16(17,18)19/h4-9,13H,10H2,1-3H3,(H,20,21,22)
• InChIKey: BTBKHXMRTMSIRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N~1~,N~1~-dimethyl-1-(4-methylphenyl)-N~2~-[4-(trifluoromethyl)pyrimidin-2-yl]ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 14.579032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7755601
• LogD (pH = 7.4): 2.4889243
• Log P: 3.7813046
• 摩尔折射率: 85.8069 cm^3
• 极化性: 30.944849 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.35
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6