5-(3-chloro-5-methylpyridin-2-yl)isoquinoline

• ChemBase ID: 719403
• Molecular Formular: C15H11ClN2
• Molecular Mass: 254.71424
• Monoisotopic Mass: 254.06107604
• SMILES: c1(ncc(cc1Cl)C)c1c2c(cncc2)ccc1
• Canonical SMILES: Cc1cnc(c(c1)Cl)c1cccc2c1ccnc2
• InChI: InChI=1S/C15H11ClN2/c1-10-7-14(16)15(18-8-10)13-4-2-3-11-9-17-6-5-12(11)13/h2-9H,1H3
• InChIKey: MWGLKCROGFJSOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chloro-5-methylpyridin-2-yl)isoquinoline
• IUPAC Traditional name: 5-(3-chloro-5-methylpyridin-2-yl)isoquinoline
• Synonyms: 5-(3-chloro-5-methylpyridin-2-yl)isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6102173
• LogD (pH = 7.4): 3.6769834
• Log P: 3.6779194
• Molar Refractivity: 72.8046 cm^3
• Polarizability: 30.738926 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.47
• LOG S: -4.02
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1