methyl 2-{1-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-3-yl]-N-methylformamido}acetate

• ChemBase ID: 389669
• Molecular Formular: C20H26N4O5S
• Molecular Mass: 434.50924
• Monoisotopic Mass: 434.16239095
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)N(CC(=O)OC)C)CCC1
• Canonical SMILES: COC(=O)CN(C(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C20H26N4O5S/c1-13-16-8-7-15(30(4,27)28)10-17(16)22-20(21-13)24-9-5-6-14(11-24)19(26)23(2)12-18(25)29-3/h7-8,10,14H,5-6,9,11-12H2,1-4H3
• InChIKey: KBAYIFUAOLBHSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{1-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-3-yl]-N-methylformamido}acetate
• IUPAC Traditional name: methyl 2-{1-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-3-yl]-N-methylformamido}acetate
• Synonyms: methyl N-methyl-N-({1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-3-piperidinyl}carbonyl)glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.672234
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.67673653
• LogD (pH = 7.4): 0.67687434
• Log P: 0.6768761
• Molar Refractivity: 112.4674 cm^3
• Polarizability: 44.637905 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.81
• LOG S: -2.94
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 4