5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]pyridin-2-amine

• ChemBase ID: 534806
• Molecular Formular: C21H22N6O2
• Molecular Mass: 390.43838
• Monoisotopic Mass: 390.18042397
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(NC(c2cn(nc2)C)C)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C21H22N6O2/c1-14(17-12-23-27(2)13-17)24-19-9-6-16(11-22-19)21-25-20(26-29-21)10-15-4-7-18(28-3)8-5-15/h4-9,11-14H,10H2,1-3H3,(H,22,24)
• InChIKey: BAAMIDMQKXPOIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]pyridin-2-amine
• IUPAC Traditional name: 5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[1-(1-methylpyrazol-4-yl)ethyl]pyridin-2-amine
• Synonyms: 5-[3-(4-methoxybenzyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.624783
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2881925
• LogD (pH = 7.4): 3.3937597
• Log P: 3.3952954
• Molar Refractivity: 133.8704 cm^3
• Polarizability: 41.673836 Å^3
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.61
• LOG S: -5.8
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 6