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

• ChemBase ID: 783546
• Molecular Formular: C20H25N3O5
• Molecular Mass: 387.4296
• Monoisotopic Mass: 387.17942092
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(NC(CO)(CO)C)cc1
• Canonical SMILES: OCC(Nc1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2)(CO)C
• InChI: InChI=1S/C20H25N3O5/c1-20(12-24,13-25)23-18-7-6-14(10-22-18)19(26)21-9-8-15-11-27-16-4-2-3-5-17(16)28-15/h2-7,10,15,24-25H,8-9,11-13H2,1H3,(H,21,26)(H,22,23)
• InChIKey: ILCKLAWMSQKXPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-{[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]amino}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.193901
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.1855553
• LogD (pH = 7.4): 0.29031792
• Log P: 0.29184532
• Molar Refractivity: 104.8585 cm^3
• Polarizability: 39.64448 Å^3
• Polar Surface Area: 112.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: 1.93
• LOG S: -3.67
• Polar Surface Area: 112.94 Å^2
• Rotatable Bonds: 8