N-phenyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]pyrimidin-2-amine

• ChemBase编号: 500723
• 分子式: C16H15F3N4O2
• 平均质量: 352.3111096
• 单一同位素质量: 352.1147104
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N4O2/c17-16(18,19)13-10-23(6-7-25-13)14(24)11-8-20-15(21-9-11)22-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10H2,(H,20,21,22)
• InChIKey: PTSCRJAWSFLBSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-phenyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]pyrimidin-2-amine
• 别名: N-phenyl-5-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.808956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2627974
• LogD (pH = 7.4): 2.262801
• Log P: 2.2628026
• 摩尔折射率: 84.2211 cm^3
• 极化性: 30.68546 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.37
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4