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

• ChemBase ID: 228197
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)C(=O)CCCNc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)NCCCC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H25N5O/c1-14-12-15(2)24-21(23-14)22-10-5-8-20(27)26-11-9-17-16-6-3-4-7-18(16)25-19(17)13-26/h3-4,6-7,12,25H,5,8-11,13H2,1-2H3,(H,22,23,24)
• InChIKey: IESAVCKHIBYQHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284107
• PubChem CID: 71755313

CALCULATED PROPERTIES

• Acid pKa: 15.312547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7187073
• LogD (pH = 7.4): 1.888558
• Log P: 1.8912314
• Molar Refractivity: 108.0859 cm^3
• Polarizability: 41.375225 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