N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2-(morpholin-3-yl)acetamide

• ChemBase编号: 434964
• 分子式: C14H19F3N4O2
• 平均质量: 332.3214696
• 单一同位素质量: 332.14601053
• SMILES: C(c1nc(nc(c1)C)CCNC(=O)CC1NCCOC1)(F)(F)F
• Canonical SMILES: O=C(CC1NCCOC1)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C14H19F3N4O2/c1-9-6-11(14(15,16)17)21-12(20-9)2-3-19-13(22)7-10-8-23-5-4-18-10/h6,10,18H,2-5,7-8H2,1H3,(H,19,22)
• InChIKey: GBWGKAXWIMBIPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-2-(morpholin-3-yl)acetamide
• 别名: N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.700647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6805234
• LogD (pH = 7.4): 0.048282236
• Log P: 0.62082845
• 摩尔折射率: 76.6212 cm^3
• 极化性: 28.99267 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.35
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5