6-(2-methoxyethyl)-2-(4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 500620
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1([nH]c(=O)cc(n1)CCOC)c1ccc(CN(Cc2nccnc2)C)cc1
• Canonical SMILES: COCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(Cc1nccnc1)C
• InChI: InChI=1S/C20H23N5O2/c1-25(14-18-12-21-8-9-22-18)13-15-3-5-16(6-4-15)20-23-17(7-10-27-2)11-19(26)24-20/h3-6,8-9,11-12H,7,10,13-14H2,1-2H3,(H,23,24,26)
• InChIKey: INNZVRKGBHIXJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methoxyethyl)-2-(4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(2-methoxyethyl)-2-(4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• Synonyms: 6-(2-methoxyethyl)-2-(4-{[methyl(2-pyrazinylmethyl)amino]methyl}phenyl)-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.072318
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.59326065
• LogD (pH = 7.4): 0.44673854
• Log P: 0.5153364
• Molar Refractivity: 105.3189 cm^3
• Polarizability: 39.70856 Å^3
• Polar Surface Area: 79.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.28
• LOG S: -2.94
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 8