1,3-diethyl-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: 209342
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(c(n(c(=O)n(c1=O)CC)CC)O)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: CCn1c(O)c(C2NCCc3c2[nH]c2c3cccc2)c(=O)n(c1=O)CC
• InChI: InChI=1S/C19H22N4O3/c1-3-22-17(24)14(18(25)23(4-2)19(22)26)16-15-12(9-10-20-16)11-7-5-6-8-13(11)21-15/h5-8,16,20-21,24H,3-4,9-10H2,1-2H3
• InChIKey: ULHVYIOHFCAFRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265252
• PubChem CID: 4835399

CALCULATED PROPERTIES

• Acid pKa: 6.323346
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.0135091115
• LogD (pH = 7.4): 0.7380798
• Log P: 0.75994444
• Molar Refractivity: 107.6587 cm^3
• Polarizability: 38.56717 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds