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

• ChemBase ID: 216271
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCC(C)C)O)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CC(CCCn1c(=O)[nH]c(=O)c(c1O)C1N(C)CCc2c1[nH]c1c2cccc1)C
• InChI: InChI=1S/C22H28N4O3/c1-13(2)7-6-11-26-21(28)17(20(27)24-22(26)29)19-18-15(10-12-25(19)3)14-8-4-5-9-16(14)23-18/h4-5,8-9,13,19,23,28H,6-7,10-12H2,1-3H3,(H,24,27,29)
• InChIKey: XVTCCQYEJADZJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272181
• PubChem CID: 16406671

CALCULATED PROPERTIES

• Acid pKa: 7.274214
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5391934
• LogD (pH = 7.4): 2.7270257
• Log P: 2.8934953
• Molar Refractivity: 121.5827 cm^3
• Polarizability: 44.092087 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds