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

• ChemBase ID: 740940
• Molecular Formular: C23H20F2N4S
• Molecular Mass: 422.4935064
• Monoisotopic Mass: 422.1376741
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(ccc(c1)F)F)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCc2c(C1c1cc(F)ccc1F)[nH]c1c2cccc1
• InChI: InChI=1S/C23H20F2N4S/c1-30-23-26-11-14(12-27-23)13-29-9-8-17-16-4-2-3-5-20(16)28-21(17)22(29)18-10-15(24)6-7-19(18)25/h2-7,10-12,22,28H,8-9,13H2,1H3
• InChIKey: DEQNDSQAMDMTTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.269304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.133896
• LogD (pH = 7.4): 5.150686
• Log P: 5.150904
• Molar Refractivity: 117.5717 cm^3
• Polarizability: 45.217163 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: 4.61
• LOG S: -6.11
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3