N-[(2-aminopyrimidin-5-yl)methyl]-2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methylacetamide

• ChemBase ID: 836531
• Molecular Formular: C16H25N7O2
• Molecular Mass: 347.4154
• Monoisotopic Mass: 347.20697308
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)N(Cc1cnc(nc1)N)C
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C16H25N7O2/c1-4-6-7-13-20-23(16(25)22(13)5-2)11-14(24)21(3)10-12-8-18-15(17)19-9-12/h8-9H,4-7,10-11H2,1-3H3,(H2,17,18,19)
• InChIKey: VJCPFSGYGAFMPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-aminopyrimidin-5-yl)methyl]-2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methylacetamide
• IUPAC Traditional name: N-[(2-aminopyrimidin-5-yl)methyl]-2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-methylacetamide
• Synonyms: N-[(2-amino-5-pyrimidinyl)methyl]-2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.522828
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.60080117
• LogD (pH = 7.4): 0.6031603
• Log P: 0.6031905
• Molar Refractivity: 95.16 cm^3
• Polarizability: 35.387737 Å^3
• Polar Surface Area: 108.02 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: -1.28
• LOG S: -1.95
• Polar Surface Area: 111.93 Å^2
• Rotatable Bonds: 8