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

• ChemBase ID: 334528
• Molecular Formular: C21H30N4O4S
• Molecular Mass: 434.5523
• Monoisotopic Mass: 434.19877646
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)NCCCOCC)CCC1
• Canonical SMILES: CCOCCCNC(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C21H30N4O4S/c1-4-29-12-6-10-22-20(26)16-7-5-11-25(14-16)21-23-15(2)18-9-8-17(30(3,27)28)13-19(18)24-21/h8-9,13,16H,4-7,10-12,14H2,1-3H3,(H,22,26)
• InChIKey: NKRHSRXXEKDBSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.191261
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1989752
• LogD (pH = 7.4): 1.1991131
• Log P: 1.1991149
• Molar Refractivity: 117.3745 cm^3
• Polarizability: 46.3743 Å^3
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.06
• LOG S: -4.86
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 5