N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 402246
• 分子式: C16H16F4N4
• 平均质量: 340.3186528
• 单一同位素质量: 340.13110941
• SMILES: N1(c2c(F)cccc2)CC(CNc2nc(C(F)(F)F)ccn2)CC1
• Canonical SMILES: Fc1ccccc1N1CCC(C1)CNc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C16H16F4N4/c17-12-3-1-2-4-13(12)24-8-6-11(10-24)9-22-15-21-7-5-14(23-15)16(18,19)20/h1-5,7,11H,6,8-10H2,(H,21,22,23)
• InChIKey: LQAPGCHAZNEDSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.273353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5824142
• LogD (pH = 7.4): 3.5832055
• Log P: 3.5832155
• 摩尔折射率: 84.748 cm^3
• 极化性: 29.759964 Å^3
• 极化表面积: 41.05 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: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -5.28
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5