6-hydroxy-3-methyl-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: 212271
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)C)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)C)[nH]c1c2cccc1
• InChI: InChI=1S/C17H18N4O3/c1-20-8-7-10-9-5-3-4-6-11(9)18-13(10)14(20)12-15(22)19-17(24)21(2)16(12)23/h3-6,14,18,22H,7-8H2,1-2H3,(H,19,24)
• InChIKey: QYZNNQNUGSMDPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268181
• PubChem CID: 4964540

CALCULATED PROPERTIES

• Acid pKa: 7.2286596
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.43105084
• LogD (pH = 7.4): 0.5886269
• Log P: 0.76579916
• Molar Refractivity: 98.5595 cm^3
• Polarizability: 34.886353 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds