2-{imidazo[1,2-a]pyrimidine-2-carbonyl}-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 672360
• Molecular Formular: C17H16N4OS
• Molecular Mass: 324.40014
• Monoisotopic Mass: 324.10448215
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C17H16N4OS/c1-23-14-4-3-13-10-20(8-5-12(13)9-14)16(22)15-11-21-7-2-6-18-17(21)19-15/h2-4,6-7,9,11H,5,8,10H2,1H3
• InChIKey: DUYIRVUKEGESPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{imidazo[1,2-a]pyrimidine-2-carbonyl}-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{imidazo[1,2-a]pyrimidine-2-carbonyl}-6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-6-(methylthio)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8837045
• LogD (pH = 7.4): 1.8837162
• Log P: 1.8837165
• Molar Refractivity: 93.9705 cm^3
• Polarizability: 34.5176 Å^3
• Polar Surface Area: 50.5 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 1.41
• LOG S: -2.77
• Polar Surface Area: 50.5 Å^2