N4-methyl-N2-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrimidine-2,4-diamine

• ChemBase ID: 321616
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: n1c(nccc1NC)NCc1noc(c1)CC(C)C
• Canonical SMILES: CNc1ccnc(n1)NCc1noc(c1)CC(C)C
• InChI: InChI=1S/C13H19N5O/c1-9(2)6-11-7-10(18-19-11)8-16-13-15-5-4-12(14-3)17-13/h4-5,7,9H,6,8H2,1-3H3,(H2,14,15,16,17)
• InChIKey: VXLSBPWDPXSQCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-methyl-N2-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-methyl-N2-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrimidine-2,4-diamine
• Synonyms: N~2~-[(5-isobutylisoxazol-3-yl)methyl]-N~4~-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.05479
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6133095
• LogD (pH = 7.4): 1.6895773
• Log P: 1.8926971
• Molar Refractivity: 77.7251 cm^3
• Polarizability: 27.377884 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.46
• LOG S: -3.21
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6