3-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyridine-2-carboxamide

• ChemBase编号: 517823
• 分子式: C14H13F3N4O
• 平均质量: 310.2744296
• 单一同位素质量: 310.10414572
• SMILES: C(c1nc(nc(c1)C)CNC(=O)c1ncccc1C)(F)(F)F
• Canonical SMILES: Cc1nc(CNC(=O)c2ncccc2C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N4O/c1-8-4-3-5-18-12(8)13(22)19-7-11-20-9(2)6-10(21-11)14(15,16)17/h3-6H,7H2,1-2H3,(H,19,22)
• InChIKey: KVNUUMIHJIAKEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyridine-2-carboxamide
• IUPAC传统名: 3-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyridine-2-carboxamide
• 别名: 3-methyl-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.656179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3714602
• LogD (pH = 7.4): 2.3715227
• Log P: 2.3715234
• 摩尔折射率: 73.5262 cm^3
• 极化性: 26.670403 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -4.94
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3