N-benzyl-5-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 340201
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: N1(CC(C1)Oc1cc(OC)ccc1)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-27-19-8-5-9-20(10-19)28-21-15-26(16-21)14-18-12-24-22(25-13-18)23-11-17-6-3-2-4-7-17/h2-10,12-13,21H,11,14-16H2,1H3,(H,23,24,25)
• InChIKey: XBAYCPAWHQYTKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-5-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}pyrimidin-2-amine
• Synonyms: N-benzyl-5-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624553
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8127625
• LogD (pH = 7.4): 3.2326665
• Log P: 3.24179
• Molar Refractivity: 110.734 cm^3
• Polarizability: 42.063454 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.68
• LOG S: -3.23
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 8