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

• ChemBase ID: 501089
• Molecular Formular: C14H14F3N5O2
• Molecular Mass: 341.2884696
• Monoisotopic Mass: 341.10995937
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2cnc(nc2O)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H14F3N5O2/c1-7-5-10(14(15,16)17)22-11(20-7)3-4-18-12(23)9-6-19-8(2)21-13(9)24/h5-6H,3-4H2,1-2H3,(H,18,23)(H,19,21,24)
• InChIKey: BMILLEIJLOYWHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-2-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.947677
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4925215
• LogD (pH = 7.4): 2.4924252
• Log P: 2.4925451
• Molar Refractivity: 79.2964 cm^3
• Polarizability: 28.379793 Å^3
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.89
• LOG S: -2.45
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 5