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

• ChemBase ID: 548174
• Molecular Formular: C14H19N5O3
• Molecular Mass: 305.33236
• Monoisotopic Mass: 305.14878949
• SMILES: n1c(onc1CNc1nc(C(=O)OCC)cc(n1)C)C(C)C
• Canonical SMILES: CCOC(=O)c1nc(NCc2noc(n2)C(C)C)nc(c1)C
• InChI: InChI=1S/C14H19N5O3/c1-5-21-13(20)10-6-9(4)16-14(17-10)15-7-11-18-12(8(2)3)22-19-11/h6,8H,5,7H2,1-4H3,(H,15,16,17)
• InChIKey: KGZPYPQTUAATMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-methyl-2-({[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)pyrimidine-4-carboxylate
• IUPAC Traditional name: ethyl 2-{[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]amino}-6-methylpyrimidine-4-carboxylate
• Synonyms: ethyl 2-{[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]amino}-6-methyl-4-pyrimidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.771251
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1860173
• LogD (pH = 7.4): 2.1866233
• Log P: 2.1866329
• Molar Refractivity: 82.237 cm^3
• Polarizability: 29.806597 Å^3
• Polar Surface Area: 103.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.18
• LOG S: -2.44
• Polar Surface Area: 103.03 Å^2
• Rotatable Bonds: 7