1-hexyl-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: 214121
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCCCC)O)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CCCCCCn1c(=O)[nH]c(=O)c(c1O)C1N(C)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C22H28N4O3/c1-3-4-5-8-12-26-21(28)17(20(27)24-22(26)29)19-18-15(11-13-25(19)2)14-9-6-7-10-16(14)23-18/h6-7,9-10,19,23,28H,3-5,8,11-13H2,1-2H3,(H,24,27,29)
• InChIKey: AOEORPGOXPBZCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270031
• PubChem CID: 4869501

CALCULATED PROPERTIES

• Acid pKa: 7.2742143
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.696743
• LogD (pH = 7.4): 2.8845758
• Log P: 3.0510454
• Molar Refractivity: 121.6351 cm^3
• Polarizability: 44.092087 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds