N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase ID: 434594
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: n1c(oc2c1cc(C(C)(C)C)cc2)CNC(=O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1nc2c(o1)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C19H23N5O2/c1-5-20-18-22-9-12(10-23-18)17(25)21-11-16-24-14-8-13(19(2,3)4)6-7-15(14)26-16/h6-10H,5,11H2,1-4H3,(H,21,25)(H,20,22,23)
• InChIKey: NXMUQHWJUMHIAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• Synonyms: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2-(ethylamino)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.338721
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3216493
• LogD (pH = 7.4): 2.3217378
• Log P: 2.3217394
• Molar Refractivity: 100.8564 cm^3
• Polarizability: 38.413258 Å^3
• Polar Surface Area: 92.94 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: 2.82
• LOG S: -4.18
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6