N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-hydroxy-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase ID: 589920
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c1(C(=O)N(Cc2nc(on2)CC)C)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CCc1onc(n1)CN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)C
• InChI: InChI=1S/C18H19N5O3/c1-4-15-20-14(22-26-15)10-23(3)18(25)13-9-19-16(21-17(13)24)12-7-5-11(2)6-8-12/h5-9H,4,10H2,1-3H3,(H,19,21,24)
• InChIKey: JXOSOARJTNPNQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-hydroxy-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-hydroxy-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide
• Synonyms: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-hydroxy-N-methyl-2-(4-methylphenyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 4.0222163
• LogD (pH = 7.4): 4.0220456
• Log P: 4.02222
• Molar Refractivity: 108.1478 cm^3
• Polarizability: 36.047077 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.783822
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.22
• LOG S: -2.82
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7