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

• ChemBase ID: 214566
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)CCOC)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: COCCn1c(=S)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C18H20N4O3S/c1-25-9-8-22-17(24)13(16(23)21-18(22)26)15-14-11(6-7-19-15)10-4-2-3-5-12(10)20-14/h2-5,15,19-20,23H,6-9H2,1H3,(H,21,26)
• InChIKey: QJYKODIAYAYSDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-3-(2-methoxyethyl)-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-3-(2-methoxyethyl)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-1H-pyrimidin-4-one

Database IDs

• PubChem SID: 164270476
• PubChem CID: 4967847

CALCULATED PROPERTIES

• Acid pKa: 6.6112366
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.057559196
• LogD (pH = 7.4): 0.90338534
• Log P: 0.88920164
• Molar Refractivity: 112.2992 cm^3
• Polarizability: 40.7873 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds