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

• ChemBase ID: 213138
• Molecular Formular: C20H24N4O3S
• Molecular Mass: 400.49456
• Monoisotopic Mass: 400.15691165
• SMILES: c1(c(n(c(=S)[nH]c1=O)CCCC)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: CCCCn1c(=S)[nH]c(=O)c(c1O)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C20H24N4O3S/c1-3-4-9-24-19(26)15(18(25)23-20(24)28)17-16-12(7-8-21-17)13-10-11(27-2)5-6-14(13)22-16/h5-6,10,17,21-22,26H,3-4,7-9H2,1-2H3,(H,23,25,28)
• InChIKey: XFYHOAUDFPRDPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269048
• PubChem CID: 4966668

CALCULATED PROPERTIES

• Acid pKa: 6.464061
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.1263398
• LogD (pH = 7.4): 1.9554757
• Log P: 1.967625
• Molar Refractivity: 121.5925 cm^3
• Polarizability: 44.455242 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds