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

• ChemBase ID: 560396
• Molecular Formular: C23H22N4OS
• Molecular Mass: 402.51198
• Monoisotopic Mass: 402.15143234
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCc2c(C1c1cccc(c1)O)[nH]c1c2cccc1
• InChI: InChI=1S/C23H22N4OS/c1-29-23-24-12-15(13-25-23)14-27-10-9-19-18-7-2-3-8-20(18)26-21(19)22(27)16-5-4-6-17(28)11-16/h2-8,11-13,22,26,28H,9-10,14H2,1H3
• InChIKey: YAEFBUXBARGXLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.386063
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.4665856
• LogD (pH = 7.4): 4.5561547
• Log P: 4.561935
• Molar Refractivity: 119.1198 cm^3
• Polarizability: 46.564373 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.66
• LOG S: -5.23
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3