3-cyclohexyl-6-hydroxy-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: 212901
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)C1CCCCC1)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H26N4O3/c1-25-12-11-15-14-9-5-6-10-16(14)23-18(15)19(25)17-20(27)24-22(29)26(21(17)28)13-7-3-2-4-8-13/h5-6,9-10,13,19,23,27H,2-4,7-8,11-12H2,1H3,(H,24,29)
• InChIKey: ZBLJAWYRFUBQCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268811
• PubChem CID: 4966157

CALCULATED PROPERTIES

• Acid pKa: 7.242439
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3165298
• LogD (pH = 7.4): 2.458108
• Log P: 2.6332514
• Molar Refractivity: 119.5737 cm^3
• Polarizability: 43.363018 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds