4-hydroxy-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-phenylpyrimidine-5-carboxamide

• ChemBase ID: 679098
• Molecular Formular: C16H15N5O4
• Molecular Mass: 341.3214
• Monoisotopic Mass: 341.11240399
• SMILES: n1c(c(C(=O)NCc2nc(on2)COC)cnc1c1ccccc1)O
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C16H15N5O4/c1-24-9-13-19-12(21-25-13)8-18-15(22)11-7-17-14(20-16(11)23)10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,18,22)(H,17,20,23)
• InChIKey: CGZXRVSRRPYKQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-phenylpyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-phenylpyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-phenylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.773774
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.408283
• LogD (pH = 7.4): 2.4081085
• Log P: 2.4082866
• Molar Refractivity: 100.0364 cm^3
• Polarizability: 33.26132 Å^3
• Polar Surface Area: 123.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.83
• LOG S: -2.4
• Polar Surface Area: 123.26 Å^2
• Rotatable Bonds: 6