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

• ChemBase ID: 821943
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(NCc2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1cccnc1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H22N4O3/c27-22(24-11-9-18-15-28-19-5-1-2-6-20(19)29-18)17-7-8-21(26-14-17)25-13-16-4-3-10-23-12-16/h1-8,10,12,14,18H,9,11,13,15H2,(H,24,27)(H,25,26)
• InChIKey: HBIKEAIQPAKBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.632984
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6460901
• LogD (pH = 7.4): 1.8357385
• Log P: 1.8385063
• Molar Refractivity: 110.4212 cm^3
• Polarizability: 41.527668 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 2.84
• LOG S: -5.74