5-methyl-N2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-2,4-diamine

• ChemBase ID: 671774
• Molecular Formular: C9H12N6O
• Molecular Mass: 220.23118
• Monoisotopic Mass: 220.10725903
• SMILES: n1c(c(cnc1NCc1nnc(o1)C)C)N
• Canonical SMILES: Cc1nnc(o1)CNc1ncc(c(n1)N)C
• InChI: InChI=1S/C9H12N6O/c1-5-3-11-9(13-8(5)10)12-4-7-15-14-6(2)16-7/h3H,4H2,1-2H3,(H3,10,11,12,13)
• InChIKey: DJAKERQVZMFROV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-methyl-N2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-2,4-diamine
• Synonyms: 5-methyl-N~2~-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.750296
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8376651
• LogD (pH = 7.4): -0.7707847
• Log P: -0.6176034
• Molar Refractivity: 62.2231 cm^3
• Polarizability: 20.980862 Å^3
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.04
• LOG S: -1.23
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 3