2-amino-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase ID: 427323
• Molecular Formular: C16H22N6O3
• Molecular Mass: 346.38428
• Monoisotopic Mass: 346.17533859
• SMILES: n1c(onc1CCNC(=O)c1nc(nc(c1)C(C)C)N)C1OCCC1
• Canonical SMILES: Nc1nc(cc(n1)C(=O)NCCc1noc(n1)C1CCCO1)C(C)C
• InChI: InChI=1S/C16H22N6O3/c1-9(2)10-8-11(20-16(17)19-10)14(23)18-6-5-13-21-15(25-22-13)12-4-3-7-24-12/h8-9,12H,3-7H2,1-2H3,(H,18,23)(H2,17,19,20)
• InChIKey: XFENYDRAGNDAJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-6-isopropyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrimidine-4-carboxamide
• Synonyms: 2-amino-6-isopropyl-N-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.131088
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.3677971
• LogD (pH = 7.4): 1.3683027
• Log P: 1.3683093
• Molar Refractivity: 92.3839 cm^3
• Polarizability: 33.799244 Å^3
• Polar Surface Area: 129.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.43
• LOG S: -2.09
• Polar Surface Area: 129.05 Å^2
• Rotatable Bonds: 6