2-(4-{[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]amino}-6-methylpyrimidin-2-yl)phenol

• ChemBase ID: 840480
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(nc(cc(n1)C)NCCc1nc(on1)C1CCC1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCCc2noc(n2)C2CCC2)nc(n1)c1ccccc1O
• InChI: InChI=1S/C19H21N5O2/c1-12-11-17(22-18(21-12)14-7-2-3-8-15(14)25)20-10-9-16-23-19(26-24-16)13-5-4-6-13/h2-3,7-8,11,13,25H,4-6,9-10H2,1H3,(H,20,21,22)
• InChIKey: USBCDCNXMLJZQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]amino}-6-methylpyrimidin-2-yl)phenol
• IUPAC Traditional name: 2-(4-{[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]amino}-6-methylpyrimidin-2-yl)phenol
• Synonyms: 2-(4-{[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]amino}-6-methylpyrimidin-2-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.358789
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.690069
• LogD (pH = 7.4): 3.6869729
• Log P: 3.8683562
• Molar Refractivity: 111.0928 cm^3
• Polarizability: 37.192894 Å^3
• Polar Surface Area: 96.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.91
• LOG S: -3.11
• Polar Surface Area: 96.96 Å^2
• Rotatable Bonds: 6