methyl 2-{[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidin-2-yl]formamido}acetate

• ChemBase ID: 331665
• Molecular Formular: C18H22N4O5S
• Molecular Mass: 406.45608
• Monoisotopic Mass: 406.13109082
• SMILES: c1(N2C(C(=O)NCC(=O)OC)CCC2)nc2c(c(n1)C)ccc(S(=O)(=O)C)c2
• Canonical SMILES: COC(=O)CNC(=O)C1CCCN1c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C18H22N4O5S/c1-11-13-7-6-12(28(3,25)26)9-14(13)21-18(20-11)22-8-4-5-15(22)17(24)19-10-16(23)27-2/h6-7,9,15H,4-5,8,10H2,1-3H3,(H,19,24)
• InChIKey: XJQBWCYAJCIWGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidin-2-yl]formamido}acetate
• IUPAC Traditional name: methyl 2-{[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidin-2-yl]formamido}acetate
• Synonyms: methyl 1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]prolylglycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.639715
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.31981283
• LogD (pH = 7.4): 0.31989554
• Log P: 0.31991902
• Molar Refractivity: 102.7137 cm^3
• Polarizability: 40.971153 Å^3
• Polar Surface Area: 118.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.06
• LOG S: -3.39
• Polar Surface Area: 118.56 Å^2
• Rotatable Bonds: 4