(4R)-N,3-dimethyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1,3-thiazolidine-4-carboxamide

• ChemBase ID: 763237
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)[C@H]1N(CSC1)C)C
• Canonical SMILES: CN1CSC[C@H]1C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C15H18N4O2S/c1-18(15(21)12-8-22-9-19(12)2)7-13-16-11-6-4-3-5-10(11)14(20)17-13/h3-6,12H,7-9H2,1-2H3,(H,16,17,20)/t12-/m0/s1
• InChIKey: PVCQDVRIHNDYKY-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-N,3-dimethyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1,3-thiazolidine-4-carboxamide
• IUPAC Traditional name: (4R)-N,3-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-thiazolidine-4-carboxamide
• Synonyms: (4R)-N,3-dimethyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-1,3-thiazolidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.648896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10823824
• LogD (pH = 7.4): 0.25707498
• Log P: 0.26148942
• Molar Refractivity: 88.5652 cm^3
• Polarizability: 32.965305 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.34
• LOG S: -3.12
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3