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

• ChemBase ID: 473461
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(NCc2ncccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ccccn1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H22N4O3/c27-22(24-12-10-18-15-28-19-6-1-2-7-20(19)29-18)16-8-9-21(25-13-16)26-14-17-5-3-4-11-23-17/h1-9,11,13,18H,10,12,14-15H2,(H,24,27)(H,25,26)
• InChIKey: OEJKABJCNROTMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6298895
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7997295
• LogD (pH = 7.4): 1.9182341
• Log P: 1.9199781
• Molar Refractivity: 109.899 cm^3
• Polarizability: 41.528454 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.84
• LOG S: -5.94
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 7