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

• ChemBase ID: 517823
• Molecular Formular: C14H13F3N4O
• Molecular Mass: 310.2744296
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyridine-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyridine-2-carboxamide
• Synonyms: 3-methyl-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.656179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3714602
• LogD (pH = 7.4): 2.3715227
• Log P: 2.3715234
• Molar Refractivity: 73.5262 cm^3
• Polarizability: 26.670403 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -4.94
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 3