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

• ChemBase ID: 227538
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)CCNc1nc(cc(n1)C)C)C2
• Canonical SMILES: Cc1cc(C)nc(n1)NCCC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H23N5O/c1-13-11-14(2)23-20(22-13)21-9-7-19(26)25-10-8-16-15-5-3-4-6-17(15)24-18(16)12-25/h3-6,11,24H,7-10,12H2,1-2H3,(H,21,22,23)
• InChIKey: IKYNUKNHZYGZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283448
• PubChem CID: 71754667

CALCULATED PROPERTIES

• Acid pKa: 15.239105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4316097
• LogD (pH = 7.4): 1.5999261
• Log P: 1.6025703
• Molar Refractivity: 103.3309 cm^3
• Polarizability: 39.531086 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