2-ethyl-6-methyl-5-{[3-methyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 671421
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(c(=O)[nH]c(nc1C)CC)Cc1nc(nn1CCc1ccccc1)C
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)Cc1nc(nn1CCc1ccccc1)C
• InChI: InChI=1S/C19H23N5O/c1-4-17-20-13(2)16(19(25)22-17)12-18-21-14(3)23-24(18)11-10-15-8-6-5-7-9-15/h5-9H,4,10-12H2,1-3H3,(H,20,22,25)
• InChIKey: LCXIGONLPNRIRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-6-methyl-5-{[3-methyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-ethyl-6-methyl-5-{[5-methyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}-3H-pyrimidin-4-one
• Synonyms: 2-ethyl-6-methyl-5-{[3-methyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.190747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6704593
• LogD (pH = 7.4): 2.6642478
• Log P: 2.6706185
• Molar Refractivity: 110.3437 cm^3
• Polarizability: 36.832253 Å^3
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -3.83
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6