5-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]isoquinoline

• ChemBase ID: 434355
• Molecular Formular: C19H17N3O
• Molecular Mass: 303.35778
• Monoisotopic Mass: 303.13716218
• SMILES: C(=O)(c1cnc(c2c3c(cncc3)ccc2)cc1)N1CCCC1
• Canonical SMILES: O=C(c1ccc(nc1)c1cccc2c1ccnc2)N1CCCC1
• InChI: InChI=1S/C19H17N3O/c23-19(22-10-1-2-11-22)15-6-7-18(21-13-15)17-5-3-4-14-12-20-9-8-16(14)17/h3-9,12-13H,1-2,10-11H2
• InChIKey: VMAXBEYYARNLEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]isoquinoline
• IUPAC Traditional name: 5-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]isoquinoline
• Synonyms: 5-[5-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1969993
• LogD (pH = 7.4): 2.2633123
• Log P: 2.2642434
• Molar Refractivity: 89.3714 cm^3
• Polarizability: 36.5438 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.24
• LOG S: -2.47
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2