2-methoxy-5-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H-imidazol-2-yl)pyrimidine

• ChemBase ID: 578774
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: c1(n(Cc2cn(nc2)C(C)C)ccn1)c1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)c1nccn1Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C15H18N6O/c1-11(2)21-10-12(6-19-21)9-20-5-4-16-14(20)13-7-17-15(22-3)18-8-13/h4-8,10-11H,9H2,1-3H3
• InChIKey: SIMKAWCNYVHFPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H-imidazol-2-yl)pyrimidine
• IUPAC Traditional name: 5-{1-[(1-isopropylpyrazol-4-yl)methyl]imidazol-2-yl}-2-methoxypyrimidine
• Synonyms: 5-{1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-2-methoxypyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2475921
• LogD (pH = 7.4): 1.6179104
• Log P: 1.6265427
• Molar Refractivity: 104.768 cm^3
• Polarizability: 31.762632 Å^3
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.65
• LOG S: -1.93
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 5