4-ethyl-3-(1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 321244
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(c2n(c(=O)[nH]n2)CC)CCC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C17H21N7O2/c1-3-23-14(20-21-17(23)26)12-6-4-8-22(10-12)15(25)13-11(2)19-16-18-7-5-9-24(13)16/h5,7,9,12H,3-4,6,8,10H2,1-2H3,(H,21,26)
• InChIKey: GZQKYTSHOMOEKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.133051
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.370437
• LogD (pH = 7.4): -0.37109482
• Log P: -0.37035197
• Molar Refractivity: 96.5255 cm^3
• Polarizability: 35.286278 Å^3
• Polar Surface Area: 95.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.15
• LOG S: -2.12
• Polar Surface Area: 101.18 Å^2
• Rotatable Bonds: 3