N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase ID: 372330
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: c1(cc(no1)CNC(=O)c1cnc(nc1)NCC)C1CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1noc(c1)C1CC1
• InChI: InChI=1S/C14H17N5O2/c1-2-15-14-17-6-10(7-18-14)13(20)16-8-11-5-12(21-19-11)9-3-4-9/h5-7,9H,2-4,8H2,1H3,(H,16,20)(H,15,17,18)
• InChIKey: JIYKJSZFKQSLBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• Synonyms: N-[(5-cyclopropyl-3-isoxazolyl)methyl]-2-(ethylamino)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 28.403767 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.446107
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.42615464
• LogD (pH = 7.4): 0.42624348
• Log P: 0.42624497
• Molar Refractivity: 79.4613 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 0.39
• LOG S: -1.63