2-ethyl-4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-1,3-oxazole-5-carboxamide

• ChemBase ID: 504215
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCC1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C18H25N5O3/c1-4-15-21-12(2)17(26-15)18(25)19-10-13-5-7-23(8-6-13)14-9-16(24)22(3)20-11-14/h9,11,13H,4-8,10H2,1-3H3,(H,19,25)
• InChIKey: QZRKOBPKXRVVHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-4-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-1,3-oxazole-5-carboxamide
• Synonyms: 2-ethyl-4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.941978
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.23601249
• LogD (pH = 7.4): -0.23601088
• Log P: -0.23601075
• Molar Refractivity: 99.1119 cm^3
• Polarizability: 36.227158 Å^3
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: -2.23
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 5