N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]piperidine-4-carboxamide

• ChemBase ID: 328809
• Molecular Formular: C23H32N4O3S
• Molecular Mass: 444.59018
• Monoisotopic Mass: 444.2195119
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)NCC2CS(=O)(=O)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C23H32N4O3S/c1-15(2)19-4-5-21-20(12-19)16(3)25-23(26-21)27-9-6-18(7-10-27)22(28)24-13-17-8-11-31(29,30)14-17/h4-5,12,15,17-18H,6-11,13-14H2,1-3H3,(H,24,28)
• InChIKey: NVIMNNWLTOLIBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-(6-isopropyl-4-methylquinazolin-2-yl)piperidine-4-carboxamide
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1-(6-isopropyl-4-methyl-2-quinazolinyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.181511
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9247319
• LogD (pH = 7.4): 1.9750661
• Log P: 1.975748
• Molar Refractivity: 123.0064 cm^3
• Polarizability: 48.574387 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -5.88
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4