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

• ChemBase ID: 212612
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCCC)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CCCCn1c(=O)[nH]c(c(c1=O)C1N(C)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C20H24N4O3/c1-3-4-10-24-19(26)15(18(25)22-20(24)27)17-16-13(9-11-23(17)2)12-7-5-6-8-14(12)21-16/h5-8,17,21,25H,3-4,9-11H2,1-2H3,(H,22,27)
• InChIKey: KKCJTQHKGHFLEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268522
• PubChem CID: 4965375

CALCULATED PROPERTIES

• Acid pKa: 7.270491
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8058404
• LogD (pH = 7.4): 1.9874338
• Log P: 2.1547658
• Molar Refractivity: 112.4331 cm^3
• Polarizability: 40.408348 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds