2-methoxy-5-oxo-6-[4-(pyrrolidin-1-yl)butyl]-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 455441
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCCCN1CCCC1
• Canonical SMILES: COc1nc2ccn(c(=O)c2cc1C#N)CCCCN1CCCC1
• InChI: InChI=1S/C18H22N4O2/c1-24-17-14(13-19)12-15-16(20-17)6-11-22(18(15)23)10-5-4-9-21-7-2-3-8-21/h6,11-12H,2-5,7-10H2,1H3
• InChIKey: QRUFOERBJFNWPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-oxo-6-[4-(pyrrolidin-1-yl)butyl]-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-methoxy-5-oxo-6-[4-(pyrrolidin-1-yl)butyl]-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2-methoxy-5-oxo-6-(4-pyrrolidin-1-ylbutyl)-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.602086
• LogD (pH = 7.4): -0.6984515
• Log P: 1.8585414
• Molar Refractivity: 93.2969 cm^3
• Polarizability: 34.94414 Å^3
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.14
• LOG S: -4.53
• Polar Surface Area: 71.15 Å^2
• Rotatable Bonds: 6