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

• ChemBase编号: 605224
• 分子式: C14H14F3N5O
• 平均质量: 325.2890696
• 单一同位素质量: 325.11504475
• SMILES: C(c1nc(nc(c1)C)CNC(=O)c1cnc(nc1)CC)(F)(F)F
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C14H14F3N5O/c1-3-11-18-5-9(6-19-11)13(23)20-7-12-21-8(2)4-10(22-12)14(15,16)17/h4-6H,3,7H2,1-2H3,(H,20,23)
• InChIKey: ZMIIJOWFHQHIAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.901415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9537905
• LogD (pH = 7.4): 1.9538085
• Log P: 1.9538101
• 摩尔折射率: 76.9295 cm^3
• 极化性: 27.673836 Å^3
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.4
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5