N-phenyl-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 371753
• 分子式: C16H15F3N4O
• 平均质量: 336.3117096
• 单一同位素质量: 336.11979578
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)C(C(F)(F)F)CCC1
• Canonical SMILES: O=C(N1CCCC1C(F)(F)F)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C16H15F3N4O/c17-16(18,19)13-7-4-8-23(13)14(24)11-9-20-15(21-10-11)22-12-5-2-1-3-6-12/h1-3,5-6,9-10,13H,4,7-8H2,(H,20,21,22)
• InChIKey: TWZIUVRQKJPFJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-phenyl-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrimidin-2-amine
• 别名: N-phenyl-5-{[2-(trifluoromethyl)-1-pyrrolidinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.803764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8870952
• LogD (pH = 7.4): 2.8870988
• Log P: 2.8871005
• 摩尔折射率: 82.6876 cm^3
• 极化性: 29.91802 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.57
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4