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

• ChemBase ID: 228129
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)CCNc1ncccn1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)CCNc1ncccn1
• InChI: InChI=1S/C18H19N5O/c24-17(6-10-21-18-19-8-3-9-20-18)23-11-7-14-13-4-1-2-5-15(13)22-16(14)12-23/h1-5,8-9,22H,6-7,10-12H2,(H,19,20,21)
• InChIKey: FLELMGZZIACRBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284039
• PubChem CID: 71755246

CALCULATED PROPERTIES

• Acid pKa: 15.129706
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3363494
• LogD (pH = 7.4): 1.3397859
• Log P: 1.3398299
• Molar Refractivity: 94.1479 cm^3
• Polarizability: 36.00151 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds