(2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)butanamide

• ChemBase ID: 221534
• Molecular Formular: C21H25N5O5S
• Molecular Mass: 459.5187
• Monoisotopic Mass: 459.15763993
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)Nc1nc(cs1)C)C(C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)Nc1scc(n1)C)C(C)C
• InChI: InChI=1S/C21H25N5O5S/c1-11(2)18(19(28)25-21-23-12(3)9-32-21)24-17(27)8-26-10-22-14-7-16(31-5)15(30-4)6-13(14)20(26)29/h6-7,9-11,18H,8H2,1-5H3,(H,24,27)(H,23,25,28)/t18-/m0/s1
• InChIKey: VTHLOAIPYPKUSY-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)butanamide
• IUPAC Traditional name: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-3-methyl-N-(4-methyl-1,3-thiazol-2-yl)butanamide

Database IDs

• PubChem SID: 164277444
• PubChem CID: 29147587

CALCULATED PROPERTIES

• Acid pKa: 10.528278
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.3702316
• LogD (pH = 7.4): 1.3704383
• Log P: 1.3707497
• Molar Refractivity: 120.6506 cm^3
• Polarizability: 44.602753 Å^3
• Polar Surface Area: 122.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds