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

• ChemBase ID: 215633
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCCC)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCCCn1c(=O)[nH]c(c(c1=O)C1N(CC)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C21H26N4O3/c1-3-5-11-25-20(27)16(19(26)23-21(25)28)18-17-14(10-12-24(18)4-2)13-8-6-7-9-15(13)22-17/h6-9,18,22,26H,3-5,10-12H2,1-2H3,(H,23,28)
• InChIKey: HFVWLWVTDZGDRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271543
• PubChem CID: 16406202

CALCULATED PROPERTIES

• Acid pKa: 7.355532
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9802188
• LogD (pH = 7.4): 2.3297043
• Log P: 2.4696386
• Molar Refractivity: 117.1817 cm^3
• Polarizability: 42.250015 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds