6-(4-methylpiperazin-1-yl)-N4-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrimidine-2,4-diamine

• ChemBase ID: 380487
• Molecular Formular: C17H27N7O
• Molecular Mass: 345.44258
• Monoisotopic Mass: 345.22770852
• SMILES: n1c(N2CCN(CC2)C)cc(nc1N)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNc1cc(nc(n1)N)N1CCN(CC1)C)C
• InChI: InChI=1S/C17H27N7O/c1-12(2)8-14-9-13(22-25-14)11-19-15-10-16(21-17(18)20-15)24-6-4-23(3)5-7-24/h9-10,12H,4-8,11H2,1-3H3,(H3,18,19,20,21)
• InChIKey: BSGIVNITUWGWRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methylpiperazin-1-yl)-N4-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-(4-methylpiperazin-1-yl)-N4-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}pyrimidine-2,4-diamine
• Synonyms: N~4~-[(5-isobutylisoxazol-3-yl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.010946
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.84963053
• LogD (pH = 7.4): 1.7649295
• Log P: 2.140614
• Molar Refractivity: 103.0239 cm^3
• Polarizability: 36.677383 Å^3
• Polar Surface Area: 96.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.6
• LOG S: -2.07
• Polar Surface Area: 96.34 Å^2
• Rotatable Bonds: 6