N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

• ChemBase ID: 792155
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NCc1nc2c(cn1)CCC2)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)NCc1ncc2c(n1)CCC2)c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-2-25-19(14-7-4-3-5-8-14)24-26(20(25)28)13-18(27)22-12-17-21-11-15-9-6-10-16(15)23-17/h3-5,7-8,11H,2,6,9-10,12-13H2,1H3,(H,22,27)
• InChIKey: AUYMFXFVYAKGJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide
• IUPAC Traditional name: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)acetamide
• Synonyms: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.630934
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.800144
• LogD (pH = 7.4): 2.8001637
• Log P: 2.8001664
• Molar Refractivity: 104.4266 cm^3
• Polarizability: 39.225697 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.44
• LOG S: -2.33
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 6