6-[(2,2-dimethyloxan-4-yl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 489488
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(NC2CC(OCC2)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCOC(C1)(C)C)NCCCc1ccccn1
• InChI: InChI=1S/C21H28N4O2/c1-21(2)14-18(10-13-27-21)25-19-9-8-16(15-24-19)20(26)23-12-5-7-17-6-3-4-11-22-17/h3-4,6,8-9,11,15,18H,5,7,10,12-14H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: DAHOEROLTJWGJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2,2-dimethyloxan-4-yl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[(2,2-dimethyloxan-4-yl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)amino]-N-[3-(2-pyridinyl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.636448
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4992458
• LogD (pH = 7.4): 1.6669751
• Log P: 1.6694098
• Molar Refractivity: 107.3039 cm^3
• Polarizability: 40.476246 Å^3
• Polar Surface Area: 76.14 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: 2.28
• LOG S: -5.86
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7