1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-6-[(pyrimidin-2-yl)amino]hexan-1-one

• ChemBase ID: 228075
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)C(=O)CCCCCNc1ncccn1
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)CCCCCNc1ncccn1
• InChI: InChI=1S/C21H25N5O/c27-20(9-2-1-5-11-22-21-23-12-6-13-24-21)26-14-10-17-16-7-3-4-8-18(16)25-19(17)15-26/h3-4,6-8,12-13,25H,1-2,5,9-11,14-15H2,(H,22,23,24)
• InChIKey: VGOMWUXSZXQDCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-6-[(pyrimidin-2-yl)amino]hexan-1-one
• IUPAC Traditional name: 1-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-6-(pyrimidin-2-ylamino)hexan-1-one

Database IDs

• PubChem SID: 164283985
• PubChem CID: 71755192

CALCULATED PROPERTIES

• Acid pKa: 15.258715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5141077
• LogD (pH = 7.4): 2.5175838
• Log P: 2.5176284
• Molar Refractivity: 108.1049 cm^3
• Polarizability: 41.53397 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds