{[2-(butan-2-yloxy)phenyl]methyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase ID: 355143
• Molecular Formular: C23H27N3O
• Molecular Mass: 361.47998
• Monoisotopic Mass: 361.2154125
• SMILES: c1(ncc(cn1)CNCc1c(OC(CC)C)cccc1)c1cc(ccc1)C
• Canonical SMILES: CCC(Oc1ccccc1CNCc1cnc(nc1)c1cccc(c1)C)C
• InChI: InChI=1S/C23H27N3O/c1-4-18(3)27-22-11-6-5-9-21(22)16-24-13-19-14-25-23(26-15-19)20-10-7-8-17(2)12-20/h5-12,14-15,18,24H,4,13,16H2,1-3H3
• InChIKey: YOJYKSQWOLAPGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(butan-2-yloxy)phenyl]methyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC Traditional name: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({[2-(sec-butoxy)phenyl]methyl})amine
• Synonyms: (2-sec-butoxybenzyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8932683
• LogD (pH = 7.4): 4.624087
• Log P: 5.2051387
• Molar Refractivity: 121.1898 cm^3
• Polarizability: 43.484592 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.1
• LOG S: -4.33
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 8