2-(ethylamino)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 789965
• 分子式: C15H17F3N6O
• 平均质量: 354.3302896
• 单一同位素质量: 354.14159385
• SMILES: C(c1nc(nc(c1)C)CCNC(=O)c1cnc(nc1)NCC)(F)(F)F
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N6O/c1-3-19-14-21-7-10(8-22-14)13(25)20-5-4-12-23-9(2)6-11(24-12)15(16,17)18/h6-8H,3-5H2,1-2H3,(H,20,25)(H,19,21,22)
• InChIKey: KAGZLZUTBMBAEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.713831
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4688717
• LogD (pH = 7.4): 1.4689775
• Log P: 1.468979
• 摩尔折射率: 87.266 cm^3
• 极化性: 30.722742 Å^3
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.52
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 7