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

• ChemBase ID: 673586
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: N1(C(CC1)c1cc(OC)ccc1)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-27-20-9-5-8-19(12-20)21-10-11-26(21)16-18-14-24-22(25-15-18)23-13-17-6-3-2-4-7-17/h2-9,12,14-15,21H,10-11,13,16H2,1H3,(H,23,24,25)
• InChIKey: VTUAQTKQNCGXLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.62
• LOG S: -3.06
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 1.9138536
• LogD (pH = 7.4): 3.2484152
• Log P: 3.3821733
• Molar Refractivity: 109.6598 cm^3
• Polarizability: 41.397724 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.624539
• H Acceptors: 5
• H Donor: 1