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

• ChemBase ID: 658726
• Molecular Formular: C24H23FN4OS
• Molecular Mass: 434.5290232
• Monoisotopic Mass: 434.1576606
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)F)OC)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCc2c(C1c1ccc(c(c1)OC)F)[nH]c1c2cccc1
• InChI: InChI=1S/C24H23FN4OS/c1-30-21-11-16(7-8-19(21)25)23-22-18(17-5-3-4-6-20(17)28-22)9-10-29(23)14-15-12-26-24(31-2)27-13-15/h3-8,11-13,23,28H,9-10,14H2,1-2H3
• InChIKey: MUJAWZCGENEQDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.271532
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.7983294
• LogD (pH = 7.4): 4.849833
• Log P: 4.850531
• Molar Refractivity: 123.8185 cm^3
• Polarizability: 48.0905 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.33
• LOG S: -5.85
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 3