1-heptyl-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: 208115
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCCCCC)O)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: CCCCCCCn1c(=O)[nH]c(=O)c(c1O)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C22H28N4O3/c1-2-3-4-5-8-13-26-21(28)17(20(27)25-22(26)29)19-18-15(11-12-23-19)14-9-6-7-10-16(14)24-18/h6-7,9-10,19,23-24,28H,2-5,8,11-13H2,1H3,(H,25,27,29)
• InChIKey: DKFYTHCNOOWZEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264025
• PubChem CID: 4834003

CALCULATED PROPERTIES

• Acid pKa: 6.4357576
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.7444018
• LogD (pH = 7.4): 2.5597367
• Log P: 2.5699956
• Molar Refractivity: 120.9414 cm^3
• Polarizability: 44.092117 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds