2-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 324702
• Molecular Formular: C19H18FN3OS
• Molecular Mass: 355.4291232
• Monoisotopic Mass: 355.11546143
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N1Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1nc2n(c1F)cc(cc2)C
• InChI: InChI=1S/C19H18FN3OS/c1-12-3-6-16-21-17(18(20)23(16)10-12)19(24)22-8-7-13-9-15(25-2)5-4-14(13)11-22/h3-6,9-10H,7-8,11H2,1-2H3
• InChIKey: MMIMQNMWYPKDJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[(3-fluoro-6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-6-(methylthio)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.380713
• LogD (pH = 7.4): 3.3808565
• Log P: 3.3808584
• Molar Refractivity: 100.3294 cm^3
• Polarizability: 36.823597 Å^3
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.69
• LOG S: -4.09
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 2