5-{[benzyl(methyl)amino]methyl}-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 674997
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCc1nc(C)cc(=O)[nH]1)Cc1ccccc1
• InChI: InChI=1S/C19H21N5O3/c1-13-8-18(25)22-17(21-13)10-20-19(26)16-9-15(27-23-16)12-24(2)11-14-6-4-3-5-7-14/h3-9H,10-12H2,1-2H3,(H,20,26)(H,21,22,25)
• InChIKey: QICMSUFJOQVVID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[benzyl(methyl)amino]methyl}-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[benzyl(methyl)amino]methyl}-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[benzyl(methyl)amino]methyl}-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.114813
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7861508
• LogD (pH = 7.4): 0.60829866
• Log P: 0.7781467
• Molar Refractivity: 102.7456 cm^3
• Polarizability: 37.839867 Å^3
• Polar Surface Area: 99.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.09
• LOG S: -3.27
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 7