methyl({[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase ID: 392480
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN(C(c1ncncc1)C)C
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H22N4O/c1-15(20-10-11-23-14-24-20)26(3)13-21-16(2)27-22(25-21)19-9-8-17-6-4-5-7-18(17)12-19/h4-12,14-15H,13H2,1-3H3
• InChIKey: ANKNNVSMQYNMCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC Traditional name: methyl({[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine
• Synonyms: N-methyl-N-{[5-methyl-2-(2-naphthyl)-1,3-oxazol-4-yl]methyl}-1-(4-pyrimidinyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0725746
• LogD (pH = 7.4): 3.5901194
• Log P: 3.603013
• Molar Refractivity: 116.738 cm^3
• Polarizability: 42.608814 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.77
• LOG S: -3.7
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 5