6-hydroxy-1,3-bis(2-methylpropyl)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 212739
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: n1(c(c(c(=O)n(c1=O)CC(C)C)C1c2[nH]c3c(c2CCN1)cccc3)O)CC(C)C
• Canonical SMILES: CC(Cn1c(O)c(C2NCCc3c2[nH]c2c3cccc2)c(=O)n(c1=O)CC(C)C)C
• InChI: InChI=1S/C23H30N4O3/c1-13(2)11-26-21(28)18(22(29)27(23(26)30)12-14(3)4)20-19-16(9-10-24-20)15-7-5-6-8-17(15)25-19/h5-8,13-14,20,24-25,28H,9-12H2,1-4H3
• InChIKey: QTGZPFITSJCCAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268649
• PubChem CID: 4965768

CALCULATED PROPERTIES

• Acid pKa: 6.4347105
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7993295
• LogD (pH = 7.4): 2.6128662
• Log P: 2.6237783
• Molar Refractivity: 125.6499 cm^3
• Polarizability: 45.93455 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds