4-methyl-N-(1,2-oxazol-3-ylmethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 857937
• Molecular Formular: C15H13N5O2
• Molecular Mass: 295.29602
• Monoisotopic Mass: 295.10692468
• SMILES: c1(c(nc(nc1)c1cnccc1)C)C(=O)NCc1nocc1
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)NCc1nocc1
• InChI: InChI=1S/C15H13N5O2/c1-10-13(15(21)18-8-12-4-6-22-20-12)9-17-14(19-10)11-3-2-5-16-7-11/h2-7,9H,8H2,1H3,(H,18,21)
• InChIKey: KUDZHDVAPNCWQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(1,2-oxazol-3-ylmethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-methyl-N-(1,2-oxazol-3-ylmethyl)-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-(isoxazol-3-ylmethyl)-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.21006
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.71812505
• LogD (pH = 7.4): 0.72633463
• Log P: 0.72644114
• Molar Refractivity: 90.0755 cm^3
• Polarizability: 29.963 Å^3
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.29
• LOG S: -2.91
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 4