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

• ChemBase ID: 822167
• Molecular Formular: C13H19N7O2
• Molecular Mass: 305.33566
• Monoisotopic Mass: 305.16002288
• SMILES: n1c(cc(nc1N)N(Cc1nonc1C)C)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N(Cc1nonc1C)C
• InChI: InChI=1S/C13H19N7O2/c1-9-10(18-22-17-9)8-19(2)11-7-12(16-13(14)15-11)20-3-5-21-6-4-20/h7H,3-6,8H2,1-2H3,(H2,14,15,16)
• InChIKey: WWIPOPVTVUVCPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.019234
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.62499774
• LogD (pH = 7.4): 0.5163759
• Log P: 0.6122583
• Molar Refractivity: 84.9799 cm^3
• Polarizability: 29.54942 Å^3
• Polar Surface Area: 106.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.15
• LOG S: -2.41
• Polar Surface Area: 106.43 Å^2
• Rotatable Bonds: 4