methyl 2-{[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-yl]formamido}-4-(methylsulfanyl)butanoate

• ChemBase ID: 327828
• Molecular Formular: C22H30N4O5S2
• Molecular Mass: 494.6274
• Monoisotopic Mass: 494.16576208
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)NC(C(=O)OC)CCSC)CC1
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C22H30N4O5S2/c1-14-17-6-5-16(33(4,29)30)13-19(17)25-22(23-14)26-10-7-15(8-11-26)20(27)24-18(9-12-32-3)21(28)31-2/h5-6,13,15,18H,7-12H2,1-4H3,(H,24,27)
• InChIKey: ILJZHUJNHLQRQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-yl]formamido}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl 2-{[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-yl]formamido}-4-(methylsulfanyl)butanoate
• Synonyms: methyl N-({1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-4-piperidinyl}carbonyl)methioninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.13798
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5173432
• LogD (pH = 7.4): 1.5174764
• Log P: 1.5174853
• Molar Refractivity: 129.3073 cm^3
• Polarizability: 51.37283 Å^3
• Polar Surface Area: 118.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.07
• LOG S: -5.51
• Polar Surface Area: 118.56 Å^2
• Rotatable Bonds: 6