4-hydroxy-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[(phenylsulfanyl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 695867
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: c1(C(=O)N(Cc2onc(c2)C)C)c(nc(nc1)CSc1ccccc1)O
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1cnc(nc1O)CSc1ccccc1)C
• InChI: InChI=1S/C18H18N4O3S/c1-12-8-13(25-21-12)10-22(2)18(24)15-9-19-16(20-17(15)23)11-26-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3,(H,19,20,23)
• InChIKey: TXDSVICBGZWVJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[(phenylsulfanyl)methyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[(phenylsulfanyl)methyl]pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]-2-[(phenylthio)methyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.615327
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0635104
• LogD (pH = 7.4): 3.0632613
• Log P: 3.0635183
• Molar Refractivity: 101.4419 cm^3
• Polarizability: 37.52227 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.94
• LOG S: -2.7
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 6