6-methyl-N4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pyrimidine-2,4-diamine

• ChemBase ID: 462356
• Molecular Formular: C11H16N6O
• Molecular Mass: 248.28434
• Monoisotopic Mass: 248.13855916
• SMILES: n1c(onc1C)C(Nc1nc(nc(c1)C)N)CC
• Canonical SMILES: CCC(c1onc(n1)C)Nc1cc(C)nc(n1)N
• InChI: InChI=1S/C11H16N6O/c1-4-8(10-14-7(3)17-18-10)15-9-5-6(2)13-11(12)16-9/h5,8H,4H2,1-3H3,(H3,12,13,15,16)
• InChIKey: METYIJMBOOHHKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-methyl-N4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pyrimidine-2,4-diamine
• Synonyms: 6-methyl-N~4~-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.064072
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.34698075
• LogD (pH = 7.4): 0.75087494
• Log P: 1.472002
• Molar Refractivity: 70.6655 cm^3
• Polarizability: 24.630312 Å^3
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.25
• LOG S: -1.57
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 4