5-[({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]pyrimidin-2-amine

• ChemBase ID: 320649
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(nc(c(o1)C)CN(Cc1cnc(nc1)N)C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1oc(c(n1)CN(Cc1cnc(nc1)N)C)C
• InChI: InChI=1S/C20H25N5O2/c1-12-13(2)18(26-5)7-6-16(12)19-24-17(14(3)27-19)11-25(4)10-15-8-22-20(21)23-9-15/h6-9H,10-11H2,1-5H3,(H2,21,22,23)
• InChIKey: ZMQLEAJBSUMYGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]pyrimidin-2-amine
• IUPAC Traditional name: 5-[({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]pyrimidin-2-amine
• Synonyms: 5-{[{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.580513
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.594419
• LogD (pH = 7.4): 2.6246524
• Log P: 2.6823318
• Molar Refractivity: 117.5081 cm^3
• Polarizability: 40.381203 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.1
• LOG S: -3.52
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 6