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

• ChemBase编号: 854005
• 分子式: C16H15F3N4O2
• 平均质量: 352.3111096
• 单一同位素质量: 352.1147104
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N4O2/c17-16(18,19)12-9-23(6-7-25-12)14(24)11-8-21-15(20)22-13(11)10-4-2-1-3-5-10/h1-5,8,12H,6-7,9H2,(H2,20,21,22)
• InChIKey: JBFCXDFNGNEMGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.80293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0257993
• LogD (pH = 7.4): 2.027011
• Log P: 2.0270264
• 摩尔折射率: 85.1995 cm^3
• 极化性: 31.925959 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.38
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 3