N2-[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase ID: 547778
• Molecular Formular: C13H21N5O
• Molecular Mass: 263.33874
• Monoisotopic Mass: 263.17461032
• SMILES: n1c(c(cnc1NCC1(ON=C(C1)C)C)C)N(C)C
• Canonical SMILES: CC1=NOC(C1)(C)CNc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C13H21N5O/c1-9-7-14-12(16-11(9)18(4)5)15-8-13(3)6-10(2)17-19-13/h7H,6,8H2,1-5H3,(H,14,15,16)
• InChIKey: RXQFWSZWUVWJTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)methyl]-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.163636
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8431093
• LogD (pH = 7.4): 1.8968499
• Log P: 2.0181034
• Molar Refractivity: 77.6239 cm^3
• Polarizability: 28.014856 Å^3
• Polar Surface Area: 62.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -3.27
• Polar Surface Area: 62.64 Å^2
• Rotatable Bonds: 4