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

• ChemBase ID: 725953
• Molecular Formular: C18H19N5O4
• Molecular Mass: 369.37456
• Monoisotopic Mass: 369.14370411
• SMILES: n1c(c(C(=O)NCc2nc(on2)CCOC)cnc1c1ccc(cc1)C)O
• Canonical SMILES: COCCc1onc(n1)CNC(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C18H19N5O4/c1-11-3-5-12(6-4-11)16-19-9-13(18(25)22-16)17(24)20-10-14-21-15(27-23-14)7-8-26-2/h3-6,9H,7-8,10H2,1-2H3,(H,20,24)(H,19,22,25)
• InChIKey: FJFPQOWHSRZNSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.779025
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.09887
• LogD (pH = 7.4): 3.098698
• Log P: 3.0988739
• Molar Refractivity: 109.777 cm^3
• Polarizability: 36.772564 Å^3
• Polar Surface Area: 123.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.46
• LOG S: -3.14
• Polar Surface Area: 123.26 Å^2
• Rotatable Bonds: 7