2-(ethylamino)-5-methyl-N-{[6-oxo-2-(pyrazin-2-yl)-1,6-dihydropyrimidin-4-yl]methyl}benzamide

• ChemBase ID: 391562
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1([nH]c(=O)cc(n1)CNC(=O)c1c(ccc(c1)C)NCC)c1nccnc1
• Canonical SMILES: CCNc1ccc(cc1C(=O)NCc1cc(=O)[nH]c(n1)c1cnccn1)C
• InChI: InChI=1S/C19H20N6O2/c1-3-21-15-5-4-12(2)8-14(15)19(27)23-10-13-9-17(26)25-18(24-13)16-11-20-6-7-22-16/h4-9,11,21H,3,10H2,1-2H3,(H,23,27)(H,24,25,26)
• InChIKey: PTRZZUPFZKIIPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-5-methyl-N-{[6-oxo-2-(pyrazin-2-yl)-1,6-dihydropyrimidin-4-yl]methyl}benzamide
• IUPAC Traditional name: 2-(ethylamino)-5-methyl-N-{[6-oxo-2-(pyrazin-2-yl)-1H-pyrimidin-4-yl]methyl}benzamide
• Synonyms: 2-(ethylamino)-5-methyl-N-[(6-oxo-2-pyrazin-2-yl-1,6-dihydropyrimidin-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.690017
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0058904
• LogD (pH = 7.4): 0.99067104
• Log P: 1.0099055
• Molar Refractivity: 104.4526 cm^3
• Polarizability: 37.738873 Å^3
• Polar Surface Area: 108.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.66
• LOG S: -2.42
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 6