N-(2,3-dihydro-1H-inden-1-yl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 427392
• Molecular Formular: C24H26N4O3S
• Molecular Mass: 450.55324
• Monoisotopic Mass: 450.17256171
• SMILES: c1(N2C(C(=O)NC3c4c(CC3)cccc4)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)NC1CCc2c1cccc2
• InChI: InChI=1S/C24H26N4O3S/c1-15-18-11-10-17(32(2,30)31)14-21(18)27-24(25-15)28-13-5-8-22(28)23(29)26-20-12-9-16-6-3-4-7-19(16)20/h3-4,6-7,10-11,14,20,22H,5,8-9,12-13H2,1-2H3,(H,26,29)
• InChIKey: GEDVQEZSDGRYGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-1-yl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-1-yl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-1-yl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]prolinamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.9647372
• Log P: 2.964739
• Molar Refractivity: 124.0534 cm^3
• Polarizability: 49.00445 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.299106
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.964633

供应商提供(Chembridge)

• Log P: 3.06
• LOG S: -5.45
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1