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

• ChemBase ID: 381788
• Molecular Formular: C25H26N4OS
• Molecular Mass: 430.56514
• Monoisotopic Mass: 430.18273247
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)OCC)Cc1cnc(nc1)SC
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C25H26N4OS/c1-3-30-19-10-8-18(9-11-19)24-23-21(20-6-4-5-7-22(20)28-23)12-13-29(24)16-17-14-26-25(31-2)27-15-17/h4-11,14-15,24,28H,3,12-13,16H2,1-2H3
• InChIKey: OQTCOERKVXUIOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.271564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.90902
• LogD (pH = 7.4): 5.062287
• Log P: 5.064637
• Molar Refractivity: 128.3507 cm^3
• Polarizability: 50.33041 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.77
• LOG S: -6.07
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 3