6-(cyclopropylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase ID: 487705
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(NC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CC1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H21N3O3/c23-19(13-5-8-18(21-11-13)22-14-6-7-14)20-10-9-15-12-24-16-3-1-2-4-17(16)25-15/h1-5,8,11,14-15H,6-7,9-10,12H2,(H,20,23)(H,21,22)
• InChIKey: XCKRSFOROIYGLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclopropylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(cyclopropylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]pyridine-3-carboxamide
• Synonyms: 6-(cyclopropylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.635635
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6740438
• LogD (pH = 7.4): 1.7954605
• Log P: 1.7972702
• Molar Refractivity: 95.1767 cm^3
• Polarizability: 35.796326 Å^3
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.24
• LOG S: -5.23
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 6