2,6-dimethoxy-3-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyridine

• ChemBase ID: 639856
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c1(c(nc(cc1)OC)OC)c1cc(C(=O)N2CCCC2)ccn1
• Canonical SMILES: COc1nc(OC)ccc1c1nccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H19N3O3/c1-22-15-6-5-13(16(19-15)23-2)14-11-12(7-8-18-14)17(21)20-9-3-4-10-20/h5-8,11H,3-4,9-10H2,1-2H3
• InChIKey: QAKUZTCUHHSBRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxy-3-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyridine
• IUPAC Traditional name: 2,6-dimethoxy-3-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyridine
• Synonyms: 2',6'-dimethoxy-4-(pyrrolidin-1-ylcarbonyl)-2,3'-bipyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1482546
• LogD (pH = 7.4): 2.148338
• Log P: 2.148339
• Molar Refractivity: 86.4746 cm^3
• Polarizability: 33.9989 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.95
• LOG S: -2.3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4