4-ethyl-6-{4-[3-(2-methoxyphenoxy)azetidin-1-yl]piperidin-1-yl}-2-methylpyrimidine

• ChemBase ID: 686020
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(N2CC(C2)Oc2c(OC)cccc2)CC1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)N1CC(C1)Oc1ccccc1OC
• InChI: InChI=1S/C22H30N4O2/c1-4-17-13-22(24-16(2)23-17)25-11-9-18(10-12-25)26-14-19(15-26)28-21-8-6-5-7-20(21)27-3/h5-8,13,18-19H,4,9-12,14-15H2,1-3H3
• InChIKey: XQWINWQPZDBCES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-6-{4-[3-(2-methoxyphenoxy)azetidin-1-yl]piperidin-1-yl}-2-methylpyrimidine
• IUPAC Traditional name: 4-ethyl-6-{4-[3-(2-methoxyphenoxy)azetidin-1-yl]piperidin-1-yl}-2-methylpyrimidine
• Synonyms: 4-ethyl-6-{4-[3-(2-methoxyphenoxy)azetidin-1-yl]piperidin-1-yl}-2-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.9040659
• LogD (pH = 7.4): 3.3512447
• Log P: 3.557107
• Molar Refractivity: 111.4749 cm^3
• Polarizability: 42.634815 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.99
• LOG S: -3.53
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6