3-butyl-6-hydroxy-5-{6-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 209494
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCCC)C1c2[nH]c3c(c2CCN1)cc(cc3)C
• Canonical SMILES: CCCCn1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cc(cc1)C)O
• InChI: InChI=1S/C20H24N4O3/c1-3-4-9-24-19(26)15(18(25)23-20(24)27)17-16-12(7-8-21-17)13-10-11(2)5-6-14(13)22-16/h5-6,10,17,21-22,25H,3-4,7-9H2,1-2H3,(H,23,27)
• InChIKey: OEIDDRDQEYSILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-6-hydroxy-5-{6-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 3-butyl-6-hydroxy-5-{6-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1H-pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164265404
• PubChem CID: 4835561

CALCULATED PROPERTIES

• Acid pKa: 6.424426
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.9103016
• LogD (pH = 7.4): 1.7216587
• Log P: 1.7298723
• Molar Refractivity: 112.1796 cm^3
• Polarizability: 40.329918 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds