6-({[2-(morpholin-4-yl)pyridin-3-yl]methyl}amino)-N-propylpyridine-3-carboxamide

• ChemBase ID: 720230
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(N2CCOCC2)c(CNc2ncc(C(=O)NCCC)cc2)cccn1
• Canonical SMILES: CCCNC(=O)c1ccc(nc1)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C19H25N5O2/c1-2-7-21-19(25)16-5-6-17(23-14-16)22-13-15-4-3-8-20-18(15)24-9-11-26-12-10-24/h3-6,8,14H,2,7,9-13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: KGWPYVJGCSYQLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({[2-(morpholin-4-yl)pyridin-3-yl]methyl}amino)-N-propylpyridine-3-carboxamide
• IUPAC Traditional name: 6-({[2-(morpholin-4-yl)pyridin-3-yl]methyl}amino)-N-propylpyridine-3-carboxamide
• Synonyms: 6-{[(2-morpholin-4-ylpyridin-3-yl)methyl]amino}-N-propylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.63435
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9818205
• LogD (pH = 7.4): 1.7435064
• Log P: 1.7672573
• Molar Refractivity: 103.9284 cm^3
• Polarizability: 37.939823 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.6
• LOG S: -3.16
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 7