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

• ChemBase ID: 208543
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)C(C)(C)C)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: Oc1[nH]c(=O)n(c(=O)c1C1NCCc2c1[nH]c1c2cccc1)C(C)(C)C
• InChI: InChI=1S/C19H22N4O3/c1-19(2,3)23-17(25)13(16(24)22-18(23)26)15-14-11(8-9-20-15)10-6-4-5-7-12(10)21-14/h4-7,15,20-21,24H,8-9H2,1-3H3,(H,22,26)
• InChIKey: IVWPESBBLNYUHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264453
• PubChem CID: 4834488

CALCULATED PROPERTIES

• Acid pKa: 6.3775563
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.13543606
• LogD (pH = 7.4): 0.9061588
• Log P: 0.9212158
• Molar Refractivity: 107.0704 cm^3
• Polarizability: 38.56717 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds