5-butyl-6-methyl-N4-(1,2-oxazol-3-ylmethyl)pyrimidine-2,4-diamine

• ChemBase ID: 843529
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: n1c(c(c(nc1N)C)CCCC)NCc1nocc1
• Canonical SMILES: CCCCc1c(NCc2nocc2)nc(nc1C)N
• InChI: InChI=1S/C13H19N5O/c1-3-4-5-11-9(2)16-13(14)17-12(11)15-8-10-6-7-19-18-10/h6-7H,3-5,8H2,1-2H3,(H3,14,15,16,17)
• InChIKey: LCCIZEHKEDRQNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-6-methyl-N4-(1,2-oxazol-3-ylmethyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-butyl-6-methyl-N4-(1,2-oxazol-3-ylmethyl)pyrimidine-2,4-diamine
• Synonyms: 5-butyl-N~4~-(isoxazol-3-ylmethyl)-6-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.67062
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.32993007
• LogD (pH = 7.4): 1.5778539
• Log P: 2.1158192
• Molar Refractivity: 76.8441 cm^3
• Polarizability: 27.302696 Å^3
• Polar Surface Area: 89.86 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: 2.57
• LOG S: -2.56
• Polar Surface Area: 89.86 Å^2
• Rotatable Bonds: 6