N4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-5-ethylpyrimidine-2,4-diamine

• ChemBase ID: 528626
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: n1c(onc1C1CC1)C(Nc1nc(ncc1CC)N)C(C)C
• Canonical SMILES: CCc1cnc(nc1NC(c1onc(n1)C1CC1)C(C)C)N
• InChI: InChI=1S/C15H22N6O/c1-4-9-7-17-15(16)20-12(9)18-11(8(2)3)14-19-13(21-22-14)10-5-6-10/h7-8,10-11H,4-6H2,1-3H3,(H3,16,17,18,20)
• InChIKey: PVBBBLQJBKPTQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-5-ethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-5-ethylpyrimidine-2,4-diamine
• Synonyms: N~4~-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-5-ethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.075745
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1055434
• LogD (pH = 7.4): 3.1300573
• Log P: 3.2874181
• Molar Refractivity: 87.587 cm^3
• Polarizability: 31.239355 Å^3
• Polar Surface Area: 102.75 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: 2.1
• LOG S: -3.42
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 6