N-[4-(furan-2-yl)butan-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 485367
• 分子式: C13H14F3N3O
• 平均质量: 285.2649696
• 单一同位素质量: 285.10889674
• SMILES: C(c1nc(ncc1)NC(CCc1occc1)C)(F)(F)F
• Canonical SMILES: CC(Nc1nccc(n1)C(F)(F)F)CCc1ccco1
• InChI: InChI=1S/C13H14F3N3O/c1-9(4-5-10-3-2-8-20-10)18-12-17-7-6-11(19-12)13(14,15)16/h2-3,6-9H,4-5H2,1H3,(H,17,18,19)
• InChIKey: ZZVYYHNJKCQUFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)butan-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-[4-(furan-2-yl)butan-2-yl]-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-[3-(2-furyl)-1-methylpropyl]-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.987681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2428849
• LogD (pH = 7.4): 3.2436063
• Log P: 3.2436156
• 摩尔折射率: 69.3961 cm^3
• 极化性: 24.63348 Å^3
• 极化表面积: 50.95 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: 2.92
• LOG S: -4.58
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 6