N2-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-N4-methylpyrimidine-2,4-diamine

• ChemBase ID: 332938
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: n1oc(c(c1C)CCCNc1nc(ccn1)NC)C
• Canonical SMILES: CNc1ccnc(n1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C13H19N5O/c1-9-11(10(2)19-18-9)5-4-7-15-13-16-8-6-12(14-3)17-13/h6,8H,4-5,7H2,1-3H3,(H2,14,15,16,17)
• InChIKey: CZMPYVCEHDTZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-N4-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-N4-methylpyrimidine-2,4-diamine
• Synonyms: N~2~-[3-(3,5-dimethylisoxazol-4-yl)propyl]-N~4~-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.100172
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.12027291
• LogD (pH = 7.4): 1.1936888
• Log P: 1.4217151
• Molar Refractivity: 78.5212 cm^3
• Polarizability: 27.227564 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: 1.97
• LOG S: -2.79
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6