N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 788616
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: c1(cn(nc1)c1ccccc1)c1nc(ncc1)NCCc1nc(no1)CC
• Canonical SMILES: CCc1noc(n1)CCNc1nccc(n1)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H19N7O/c1-2-17-24-18(27-25-17)9-11-21-19-20-10-8-16(23-19)14-12-22-26(13-14)15-6-4-3-5-7-15/h3-8,10,12-13H,2,9,11H2,1H3,(H,20,21,23)
• InChIKey: LZWHZCHWXKZFCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(1-phenylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(1-phenyl-1H-pyrazol-4-yl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.367618
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.283742
• LogD (pH = 7.4): 3.2859988
• Log P: 3.2860277
• Molar Refractivity: 104.4944 cm^3
• Polarizability: 39.621006 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.87
• LOG S: -4.29
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 7