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

• ChemBase ID: 369748
• Molecular Formular: C20H19N7O
• Molecular Mass: 373.41116
• Monoisotopic Mass: 373.16510826
• SMILES: n1c(onc1CNc1nc(c2cn(nc2)c2ccccc2)ccn1)C1CCC1
• Canonical SMILES: C1CC(C1)c1onc(n1)CNc1nccc(n1)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H19N7O/c1-2-7-16(8-3-1)27-13-15(11-23-27)17-9-10-21-20(24-17)22-12-18-25-19(28-26-18)14-5-4-6-14/h1-3,7-11,13-14H,4-6,12H2,(H,21,22,24)
• InChIKey: PPAWOOHDKIMPMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.202337
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5797923
• LogD (pH = 7.4): 3.581689
• Log P: 3.5817137
• Molar Refractivity: 107.1683 cm^3
• Polarizability: 40.81106 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: 2.93
• LOG S: -4.42
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 6