5-chloro-2-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 642416
• Molecular Formular: C15H16ClN3S
• Molecular Mass: 305.82564
• Monoisotopic Mass: 305.07534621
• SMILES: N1(Cc2c(CC1)c(Cl)ccc2)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCc2c(C1)cccc2Cl
• InChI: InChI=1S/C15H16ClN3S/c1-20-15-17-7-11(8-18-15)9-19-6-5-13-12(10-19)3-2-4-14(13)16/h2-4,7-8H,5-6,9-10H2,1H3
• InChIKey: NXJAFOCQKIDYKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-chloro-2-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 5-chloro-2-{[2-(methylthio)pyrimidin-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5861709
• LogD (pH = 7.4): 3.2582643
• Log P: 3.6665416
• Molar Refractivity: 86.6969 cm^3
• Polarizability: 32.990013 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.88
• LOG S: -2.88
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3