5-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 607427
• Molecular Formular: C15H19N7O
• Molecular Mass: 313.35766
• Monoisotopic Mass: 313.16510826
• SMILES: c1(n(Cc2nc(on2)CC)ccn1)c1cnc(nc1)NC(C)C
• Canonical SMILES: CCc1onc(n1)Cn1ccnc1c1cnc(nc1)NC(C)C
• InChI: InChI=1S/C15H19N7O/c1-4-13-20-12(21-23-13)9-22-6-5-16-14(22)11-7-17-15(18-8-11)19-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,17,18,19)
• InChIKey: XNOKMHGURLBHOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl}-N-isopropylpyrimidin-2-amine
• Synonyms: 5-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}-N-isopropylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.261891
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.538411
• LogD (pH = 7.4): 1.9386343
• Log P: 1.9481591
• Molar Refractivity: 98.7896 cm^3
• Polarizability: 32.379257 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.6
• LOG S: -2.0
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 6