6-hydroxy-1,3-dimethyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 197932
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c1(c(n(c(=S)n(c1=O)C)C)O)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: Cn1c(O)c(C2NCCc3c2[nH]c2c3cccc2)c(=O)n(c1=S)C
• InChI: InChI=1S/C17H18N4O2S/c1-20-15(22)12(16(23)21(2)17(20)24)14-13-10(7-8-18-14)9-5-3-4-6-11(9)19-13/h3-6,14,18-19,22H,7-8H2,1-2H3
• InChIKey: YLYASIIZEVKKDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-1,3-dimethyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 6-hydroxy-1,3-dimethyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidenepyrimidin-4-one

Database IDs

• PubChem SID: 164253842
• PubChem CID: 4295994

CALCULATED PROPERTIES

• Acid pKa: 6.6073976
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.21313405
• LogD (pH = 7.4): 1.1881512
• Log P: 1.163267
• Molar Refractivity: 106.1524 cm^3
• Polarizability: 38.260532 Å^3
• Polar Surface Area: 71.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds