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

• ChemBase ID: 213308
• Molecular Formular: C21H26N4O2S
• Molecular Mass: 398.52174
• Monoisotopic Mass: 398.17764709
• SMILES: c1(c(n(c(=S)[nH]c1=O)CCCCCC)O)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: CCCCCCn1c(=S)[nH]c(=O)c(c1O)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C21H26N4O2S/c1-2-3-4-7-12-25-20(27)16(19(26)24-21(25)28)18-17-14(10-11-22-18)13-8-5-6-9-15(13)23-17/h5-6,8-9,18,22-23,27H,2-4,7,10-12H2,1H3,(H,24,26,28)
• InChIKey: YUXYOJPATKKSCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269218
• PubChem CID: 3398897

CALCULATED PROPERTIES

• Acid pKa: 7.848222
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.2057605
• LogD (pH = 7.4): 3.1962943
• Log P: 3.1791549
• Molar Refractivity: 124.3313 cm^3
• Polarizability: 45.637974 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds