2-[4-methyl-6-({2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}amino)pyrimidin-2-yl]phenol

• ChemBase ID: 366818
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(nc(cc(n1)C)NCCc1nc(on1)C1OCCC1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCCc2noc(n2)C2CCCO2)nc(n1)c1ccccc1O
• InChI: InChI=1S/C19H21N5O3/c1-12-11-17(22-18(21-12)13-5-2-3-6-14(13)25)20-9-8-16-23-19(27-24-16)15-7-4-10-26-15/h2-3,5-6,11,15,25H,4,7-10H2,1H3,(H,20,21,22)
• InChIKey: SRQOSCMSXNSSLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.358789
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.8748481
• LogD (pH = 7.4): 2.871752
• Log P: 3.0531354
• Molar Refractivity: 112.8323 cm^3
• Polarizability: 37.98012 Å^3
• Polar Surface Area: 106.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.65
• LOG S: -2.15
• Polar Surface Area: 106.19 Å^2
• Rotatable Bonds: 6