N-{[2-(diethylamino)pyridin-3-yl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 638492
• 分子式: C15H18F3N5
• 平均质量: 325.3321296
• 单一同位素质量: 325.15143026
• SMILES: C(c1nc(ncc1)NCc1c(nccc1)N(CC)CC)(F)(F)F
• Canonical SMILES: CCN(c1ncccc1CNc1nccc(n1)C(F)(F)F)CC
• InChI: InChI=1S/C15H18F3N5/c1-3-23(4-2)13-11(6-5-8-19-13)10-21-14-20-9-7-12(22-14)15(16,17)18/h5-9H,3-4,10H2,1-2H3,(H,20,21,22)
• InChIKey: BNZDSYWLZNPCNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.195557
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6853955
• LogD (pH = 7.4): 3.3631916
• Log P: 3.3879163
• 摩尔折射率: 85.1588 cm^3
• 极化性: 29.820515 Å^3
• 极化表面积: 53.94 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.98
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6