1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-(3-methylbutyl)piperidine-3-carboxamide

• ChemBase ID: 336488
• Molecular Formular: C21H30N4O3S
• Molecular Mass: 418.5529
• Monoisotopic Mass: 418.20386184
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)NCCC(C)C)CCC1
• Canonical SMILES: CC(CCNC(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C21H30N4O3S/c1-14(2)9-10-22-20(26)16-6-5-11-25(13-16)21-23-15(3)18-8-7-17(29(4,27)28)12-19(18)24-21/h7-8,12,14,16H,5-6,9-11,13H2,1-4H3,(H,22,26)
• InChIKey: QGSXBFQZCJAWLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
• Synonyms: N-(3-methylbutyl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.265751
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4401011
• LogD (pH = 7.4): 2.440239
• Log P: 2.4402409
• Molar Refractivity: 115.1392 cm^3
• Polarizability: 45.670864 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.97
• LOG S: -5.26
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4