2-ethyl-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 863974
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: n1c(cc(o1)CN(C(=O)c1cnc(nc1)CC)C)c1ccncc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C17H17N5O2/c1-3-16-19-9-13(10-20-16)17(23)22(2)11-14-8-15(21-24-14)12-4-6-18-7-5-12/h4-10H,3,11H2,1-2H3
• InChIKey: GRZIFSPYXSZLOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-5-carboxamide
• Synonyms: 2-ethyl-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3226746
• LogD (pH = 7.4): 1.3274536
• Log P: 1.3275149
• Molar Refractivity: 89.3848 cm^3
• Polarizability: 34.297485 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.91
• LOG S: -2.09
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 5