1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide

• ChemBase ID: 358163
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(C(=O)N2C(C(=O)Nc3cnc(cc3)C)CNCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCNCC1C(=O)Nc1ccc(nc1)C)C
• InChI: InChI=1S/C19H25N5O3/c1-12(2)8-15-9-17(27-23-15)19(26)24-7-6-20-11-16(24)18(25)22-14-5-4-13(3)21-10-14/h4-5,9-10,12,16,20H,6-8,11H2,1-3H3,(H,22,25)
• InChIKey: UAICWUCHHGMZDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• IUPAC Traditional name: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-N-(6-methylpyridin-3-yl)piperazine-2-carboxamide
• Synonyms: 1-[(3-isobutyl-5-isoxazolyl)carbonyl]-N-(6-methyl-3-pyridinyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.212627
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0632751
• LogD (pH = 7.4): 0.4534856
• Log P: 0.62128943
• Molar Refractivity: 101.9145 cm^3
• Polarizability: 38.149986 Å^3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.1
• LOG S: -3.3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 5