2,5,6-trimethyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrimidin-4-amine

• ChemBase ID: 842871
• Molecular Formular: C15H22N4O
• Molecular Mass: 274.36138
• Monoisotopic Mass: 274.17936134
• SMILES: c1(nc(nc(c1C)C)C)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNc1nc(C)nc(c1C)C)C
• InChI: InChI=1S/C15H22N4O/c1-9(2)6-14-7-13(19-20-14)8-16-15-10(3)11(4)17-12(5)18-15/h7,9H,6,8H2,1-5H3,(H,16,17,18)
• InChIKey: UUCIVCLCARDGSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,6-trimethyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrimidin-4-amine
• IUPAC Traditional name: 2,5,6-trimethyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrimidin-4-amine
• Synonyms: N-[(5-isobutylisoxazol-3-yl)methyl]-2,5,6-trimethylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8239357
• LogD (pH = 7.4): 3.0579422
• Log P: 3.1643078
• Molar Refractivity: 81.8424 cm^3
• Polarizability: 29.675661 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -3.58
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 5