1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-N,N-dimethylazepan-4-amine

• ChemBase编号: 520937
• 分子式: C15H23F3N4
• 平均质量: 316.3651296
• 单一同位素质量: 316.18748142
• SMILES: n1c(c(c(nc1C(F)(F)F)C)C)N1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)c1nc(nc(c1C)C)C(F)(F)F)C
• InChI: InChI=1S/C15H23F3N4/c1-10-11(2)19-14(15(16,17)18)20-13(10)22-8-5-6-12(7-9-22)21(3)4/h12H,5-9H2,1-4H3
• InChIKey: GNILKYDZHAFZTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-N,N-dimethylazepan-4-amine
• IUPAC传统名: 1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-N,N-dimethylazepan-4-amine
• 别名: 1-[5,6-dimethyl-2-(trifluoromethyl)-4-pyrimidinyl]-N,N-dimethyl-4-azepanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08720032
• LogD (pH = 7.4): 1.1911073
• Log P: 3.6584527
• 摩尔折射率: 82.8274 cm^3
• 极化性: 29.80987 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.11
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3