3-{[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]methyl}-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 544203
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: n1(c(=O)n(nc1CC1CCN(c2cc(ncn2)N)CC1)C)c1ccccc1
• Canonical SMILES: Nc1ncnc(c1)N1CCC(CC1)Cc1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H23N7O/c1-24-19(27)26(15-5-3-2-4-6-15)18(23-24)11-14-7-9-25(10-8-14)17-12-16(20)21-13-22-17/h2-6,12-14H,7-11H2,1H3,(H2,20,21,22)
• InChIKey: DKHMPGLDHPFIBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]methyl}-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]methyl}-2-methyl-4-phenyl-1,2,4-triazol-3-one
• Synonyms: 5-{[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]methyl}-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0084879
• LogD (pH = 7.4): 2.3305056
• Log P: 2.5482783
• Molar Refractivity: 105.5282 cm^3
• Polarizability: 38.589046 Å^3
• Polar Surface Area: 90.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.47
• LOG S: -2.27
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 4