N-[3-(morpholin-4-yl)propyl]-2-(pyrrolidin-1-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide

• ChemBase ID: 753015
• Molecular Formular: C21H28N4O2S
• Molecular Mass: 400.53762
• Monoisotopic Mass: 400.19329716
• SMILES: c1(c(C(=O)NCCCN2CCOCC2)ccc(n1)c1cscc1)N1CCCC1
• Canonical SMILES: O=C(c1ccc(nc1N1CCCC1)c1cscc1)NCCCN1CCOCC1
• InChI: InChI=1S/C21H28N4O2S/c26-21(22-7-3-8-24-11-13-27-14-12-24)18-4-5-19(17-6-15-28-16-17)23-20(18)25-9-1-2-10-25/h4-6,15-16H,1-3,7-14H2,(H,22,26)
• InChIKey: ALYXRLVWGARBDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(morpholin-4-yl)propyl]-2-(pyrrolidin-1-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(morpholin-4-yl)propyl]-2-(pyrrolidin-1-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide
• Synonyms: N-[3-(4-morpholinyl)propyl]-2-(1-pyrrolidinyl)-6-(3-thienyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.282847
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1103051
• LogD (pH = 7.4): 2.4752164
• Log P: 2.61181
• Molar Refractivity: 113.9883 cm^3
• Polarizability: 44.027943 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.24
• LOG S: -4.63
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7