N-[(3,4-dimethoxyphenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 354286
• Molecular Formular: C25H30N4O5S
• Molecular Mass: 498.5945
• Monoisotopic Mass: 498.19369108
• SMILES: c1(N2C(C(=O)N(Cc3cc(c(cc3)OC)OC)C)CCC2)nc2c(c(n1)C)ccc(S(=O)(=O)C)c2
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)C1CCCN1c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C25H30N4O5S/c1-16-19-10-9-18(35(5,31)32)14-20(19)27-25(26-16)29-12-6-7-21(29)24(30)28(2)15-17-8-11-22(33-3)23(13-17)34-4/h8-11,13-14,21H,6-7,12,15H2,1-5H3
• InChIKey: QJISGQLLSSMZLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: N-(3,4-dimethoxybenzyl)-N-methyl-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.926023
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.3287425
• LogD (pH = 7.4): 2.328847
• Log P: 2.3288484
• Molar Refractivity: 134.2957 cm^3
• Polarizability: 52.94274 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.56
• LOG S: -3.49
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 4