1-[4-methyl-2-({[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amino)pyrimidin-5-yl]ethan-1-one

• ChemBase ID: 495486
• Molecular Formular: C16H16N6O
• Molecular Mass: 308.33784
• Monoisotopic Mass: 308.13855916
• SMILES: c1(c(nc(nc1)NCc1ccc(n2ncnc2)cc1)C)C(=O)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C16H16N6O/c1-11-15(12(2)23)8-19-16(21-11)18-7-13-3-5-14(6-4-13)22-10-17-9-20-22/h3-6,8-10H,7H2,1-2H3,(H,18,19,21)
• InChIKey: RUPGCJIZEYFFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methyl-2-({[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amino)pyrimidin-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-methyl-2-({[4-(1,2,4-triazol-1-yl)phenyl]methyl}amino)pyrimidin-5-yl]ethanone
• Synonyms: 1-(4-methyl-2-{[4-(1H-1,2,4-triazol-1-yl)benzyl]amino}pyrimidin-5-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.112758
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0121127
• LogD (pH = 7.4): 1.0140643
• Log P: 1.0140892
• Molar Refractivity: 90.0048 cm^3
• Polarizability: 32.807716 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -2.36
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5