{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}bis(1,3-oxazol-4-ylmethyl)amine

• ChemBase ID: 499991
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: c1(ncc(CN(Cc2ncoc2)Cc2ncoc2)cn1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C20H19N5O2/c1-15-3-2-4-17(5-15)20-21-6-16(7-22-20)8-25(9-18-11-26-13-23-18)10-19-12-27-14-24-19/h2-7,11-14H,8-10H2,1H3
• InChIKey: LKLUQHASAPSXJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}bis(1,3-oxazol-4-ylmethyl)amine
• IUPAC Traditional name: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}bis(1,3-oxazol-4-ylmethyl)amine
• Synonyms: 1-[2-(3-methylphenyl)pyrimidin-5-yl]-N,N-bis(1,3-oxazol-4-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5234828
• LogD (pH = 7.4): 2.5400925
• Log P: 2.5403085
• Molar Refractivity: 111.3169 cm^3
• Polarizability: 38.764294 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.03
• LOG S: -2.56
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 7