N-[2-(azepan-1-yl)ethyl]-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 424636
• 分子式: C14H21F3N4
• 平均质量: 302.3385496
• 单一同位素质量: 302.17183135
• SMILES: n1c(C(F)(F)F)nccc1N(CCN1CCCCCC1)C
• Canonical SMILES: CN(c1ccnc(n1)C(F)(F)F)CCN1CCCCCC1
• InChI: InChI=1S/C14H21F3N4/c1-20(10-11-21-8-4-2-3-5-9-21)12-6-7-18-13(19-12)14(15,16)17/h6-7H,2-5,8-11H2,1H3
• InChIKey: IKCCTJWFRIVPBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-(2-azepan-1-ylethyl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35897037
• LogD (pH = 7.4): 1.9859467
• Log P: 3.6646304
• 摩尔折射率: 77.8611 cm^3
• 极化性: 28.134447 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.64
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5