5-{[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 858024
• Molecular Formular: C23H21FN4S
• Molecular Mass: 404.5030432
• Monoisotopic Mass: 404.14709591
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(F)cccc1)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1
• InChI: InChI=1S/C23H21FN4S/c1-29-23-25-12-15(13-26-23)14-28-11-10-17-16-6-3-5-9-20(16)27-21(17)22(28)18-7-2-4-8-19(18)24/h2-9,12-13,22,27H,10-11,14H2,1H3
• InChIKey: FSDNOTOXJOPEFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-{[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-(methylsulfanyl)pyrimidine
• Synonyms: 1-(2-fluorophenyl)-2-{[2-(methylthio)-5-pyrimidinyl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.26934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9481115
• LogD (pH = 7.4): 5.0073915
• Log P: 5.008202
• Molar Refractivity: 117.3553 cm^3
• Polarizability: 45.58528 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.47
• LOG S: -5.81
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3