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

• ChemBase ID: 385572
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(NC(C)C)cc1
• Canonical SMILES: CC(Nc1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C19H23N3O3/c1-13(2)22-18-8-7-14(11-21-18)19(23)20-10-9-15-12-24-16-5-3-4-6-17(16)25-15/h3-8,11,13,15H,9-10,12H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: GUYJIKSTZZFZNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.636689
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.980522
• LogD (pH = 7.4): 2.103256
• Log P: 2.1050887
• Molar Refractivity: 97.1329 cm^3
• Polarizability: 36.519554 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: 3.57
• LOG S: -4.74
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 6