3-hexyl-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: 198101
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCCCCC)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: CCCCCCn1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C21H26N4O3/c1-2-3-4-7-12-25-20(27)16(19(26)24-21(25)28)18-17-14(10-11-22-18)13-8-5-6-9-15(13)23-17/h5-6,8-9,18,22-23,26H,2-4,7,10-12H2,1H3,(H,24,28)
• InChIKey: NRWQURDMNLBUFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254011
• PubChem CID: 3984092

CALCULATED PROPERTIES

• Acid pKa: 6.360329
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.2927817
• LogD (pH = 7.4): 2.044903
• Log P: 2.064468
• Molar Refractivity: 116.3404 cm^3
• Polarizability: 42.250046 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds