4-ethyl-1-methyl-3-[(1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 859693
• Molecular Formular: C19H31N7O
• Molecular Mass: 373.49574
• Monoisotopic Mass: 373.25900865
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2cnc(nc2)NCCC)CC1)C)CC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC(CC1)Cc1nn(c(=O)n1CC)C
• InChI: InChI=1S/C19H31N7O/c1-4-8-20-18-21-12-16(13-22-18)14-25-9-6-15(7-10-25)11-17-23-24(3)19(27)26(17)5-2/h12-13,15H,4-11,14H2,1-3H3,(H,20,21,22)
• InChIKey: VWNWYEQKMARMNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871959
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.74111074
• LogD (pH = 7.4): 1.0257632
• Log P: 1.7513863
• Molar Refractivity: 108.6983 cm^3
• Polarizability: 40.448925 Å^3
• Polar Surface Area: 76.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.12
• LOG S: -3.13
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 8