6-(4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine

• ChemBase ID: 617023
• Molecular Formular: C15H23N7O
• Molecular Mass: 317.38942
• Monoisotopic Mass: 317.19640839
• SMILES: n1c(N2CCN(Cc3cc(no3)C(C)C)CC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCN(CC1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C15H23N7O/c1-10(2)12-7-11(23-20-12)9-21-3-5-22(6-4-21)14-8-13(16)18-15(17)19-14/h7-8,10H,3-6,9H2,1-2H3,(H4,16,17,18,19)
• InChIKey: ZFXKYBMHJGSEII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-{4-[(3-isopropyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
• Synonyms: 6-{4-[(3-isopropylisoxazol-5-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.078802
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.7906592
• LogD (pH = 7.4): 1.419229
• Log P: 1.59866
• Molar Refractivity: 92.8998 cm^3
• Polarizability: 33.004837 Å^3
• Polar Surface Area: 110.33 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: 0.45
• LOG S: -0.89
• Polar Surface Area: 110.33 Å^2
• Rotatable Bonds: 4