4-methyl-6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-amine

• ChemBase编号: 742332
• 分子式: C10H13F3N4O
• 平均质量: 262.2316296
• 单一同位素质量: 262.10414572
• SMILES: n1c(N2CC(C(F)(F)F)OCC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C10H13F3N4O/c1-6-4-8(16-9(14)15-6)17-2-3-18-7(5-17)10(11,12)13/h4,7H,2-3,5H2,1H3,(H2,14,15,16)
• InChIKey: PYWVZTKPCXUONH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-2-amine
• 别名: 4-methyl-6-[2-(trifluoromethyl)-4-morpholinyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.015076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30310842
• LogD (pH = 7.4): 0.8575049
• Log P: 1.52983
• 摩尔折射率: 60.8971 cm^3
• 极化性: 21.278202 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 2
• 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: -2.03
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 2