N-(2,2-dimethyloxan-4-yl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 327425
• Molecular Formular: C22H30N4O4S
• Molecular Mass: 446.563
• Monoisotopic Mass: 446.19877646
• SMILES: c1(N2C(C(=O)NC3CC(OCC3)(C)C)CCC2)nc2c(c(n1)C)ccc(S(=O)(=O)C)c2
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C22H30N4O4S/c1-14-17-8-7-16(31(4,28)29)12-18(17)25-21(23-14)26-10-5-6-19(26)20(27)24-15-9-11-30-22(2,3)13-15/h7-8,12,15,19H,5-6,9-11,13H2,1-4H3,(H,24,27)
• InChIKey: SWRITHOMIZJVML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• Synonyms: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.671292
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3542736
• LogD (pH = 7.4): 1.3543781
• Log P: 1.3543794
• Molar Refractivity: 119.3925 cm^3
• Polarizability: 47.48901 Å^3
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.44
• LOG S: -4.02
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 3