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

• ChemBase ID: 227586
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)C(=O)CCCNc1ncccn1
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)CCCNc1ncccn1
• InChI: InChI=1S/C19H21N5O/c25-18(7-3-9-20-19-21-10-4-11-22-19)24-12-8-15-14-5-1-2-6-16(14)23-17(15)13-24/h1-2,4-6,10-11,23H,3,7-9,12-13H2,(H,20,21,22)
• InChIKey: KGRQOLRUYNGOQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283496
• PubChem CID: 71754714

CALCULATED PROPERTIES

• Acid pKa: 15.253406
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.624972
• LogD (pH = 7.4): 1.6284466
• Log P: 1.6284912
• Molar Refractivity: 98.9029 cm^3
• Polarizability: 37.84541 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds