2-butyl-N-(6-methoxypyridin-3-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase ID: 603923
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: C(=O)(N1C(C=CC1)CCCC)Nc1cnc(cc1)OC
• Canonical SMILES: CCCCC1C=CCN1C(=O)Nc1ccc(nc1)OC
• InChI: InChI=1S/C15H21N3O2/c1-3-4-6-13-7-5-10-18(13)15(19)17-12-8-9-14(20-2)16-11-12/h5,7-9,11,13H,3-4,6,10H2,1-2H3,(H,17,19)
• InChIKey: GEVMDRSHVDISDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-N-(6-methoxypyridin-3-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC Traditional name: 2-butyl-N-(6-methoxypyridin-3-yl)-2,5-dihydropyrrole-1-carboxamide
• Synonyms: 2-butyl-N-(6-methoxypyridin-3-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -3.61
• Polar Surface Area: 54.46 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.377338
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7276666
• LogD (pH = 7.4): 2.727796
• Log P: 2.727802
• Molar Refractivity: 80.5053 cm^3
• Polarizability: 29.889654 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5