4,6-dimethyl-2-(quinolin-3-yl)pyridine-3-carbonitrile

• ChemBase ID: 860551
• Molecular Formular: C17H13N3
• Molecular Mass: 259.30522
• Monoisotopic Mass: 259.11094743
• SMILES: c1(c(c(cc(n1)C)C)C#N)c1cc2c(nc1)cccc2
• Canonical SMILES: N#Cc1c(C)cc(nc1c1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C17H13N3/c1-11-7-12(2)20-17(15(11)9-18)14-8-13-5-3-4-6-16(13)19-10-14/h3-8,10H,1-2H3
• InChIKey: BQJLSUBKBCMAKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-(quinolin-3-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 4,6-dimethyl-2-(quinolin-3-yl)pyridine-3-carbonitrile
• Synonyms: 4,6-dimethyl-2-quinolin-3-ylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4421222
• LogD (pH = 7.4): 3.4471273
• Log P: 3.4471915
• Molar Refractivity: 77.9409 cm^3
• Polarizability: 32.517464 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.47
• LOG S: -4.32
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1