6-(2-aminoethyl)-N,2-dimethyl-N-{[3-(trifluoromethyl)phenyl]methyl}pyrimidin-4-amine

• ChemBase编号: 329239
• 分子式: C16H19F3N4
• 平均质量: 324.3440696
• 单一同位素质量: 324.15618129
• SMILES: c1(nc(nc(c1)CCN)C)N(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N(Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H19F3N4/c1-11-21-14(6-7-20)9-15(22-11)23(2)10-12-4-3-5-13(8-12)16(17,18)19/h3-5,8-9H,6-7,10,20H2,1-2H3
• InChIKey: YWNNCCKGOMGIOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-aminoethyl)-N,2-dimethyl-N-{[3-(trifluoromethyl)phenyl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-(2-aminoethyl)-N,2-dimethyl-N-{[3-(trifluoromethyl)phenyl]methyl}pyrimidin-4-amine
• 别名: 6-(2-aminoethyl)-N,2-dimethyl-N-[3-(trifluoromethyl)benzyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12238722
• LogD (pH = 7.4): 1.3300775
• Log P: 3.4696817
• 摩尔折射率: 85.3257 cm^3
• 极化性: 30.862411 Å^3
• 极化表面积: 55.04 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: 2.57
• LOG S: -2.75
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 5