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

• ChemBase ID: 214429
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCC)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CCCn1c(=O)[nH]c(c(c1=O)C1N(C)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C19H22N4O3/c1-3-9-23-18(25)14(17(24)21-19(23)26)16-15-12(8-10-22(16)2)11-6-4-5-7-13(11)20-15/h4-7,16,20,24H,3,8-10H2,1-2H3,(H,21,26)
• InChIKey: UKJBYTIOYPHQJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270339
• PubChem CID: 4869999

CALCULATED PROPERTIES

• Acid pKa: 7.251006
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.358325
• LogD (pH = 7.4): 1.5217519
• Log P: 1.6940255
• Molar Refractivity: 107.8321 cm^3
• Polarizability: 38.567142 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