1-(4,7-dimethylquinazolin-2-yl)-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 521466
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CC(C(=O)NCc2cscc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)C)NCc1cscc1
• InChI: InChI=1S/C21H24N4OS/c1-14-5-6-18-15(2)23-21(24-19(18)10-14)25-8-3-4-17(12-25)20(26)22-11-16-7-9-27-13-16/h5-7,9-10,13,17H,3-4,8,11-12H2,1-2H3,(H,22,26)
• InChIKey: BASVDKYDROZIKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,7-dimethylquinazolin-2-yl)-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(4,7-dimethylquinazolin-2-yl)-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1-(4,7-dimethyl-2-quinazolinyl)-N-(3-thienylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1880665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8449676
• LogD (pH = 7.4): 4.0048656
• Log P: 4.0073504
• Molar Refractivity: 109.473 cm^3
• Polarizability: 42.320923 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.22
• LOG S: -6.15
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4