2-(2-methyl-1,3-thiazol-4-yl)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}acetamide

• ChemBase ID: 831790
• Molecular Formular: C13H17N5O2S
• Molecular Mass: 307.37138
• Monoisotopic Mass: 307.11029581
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)Cc1nc(sc1)C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C13H17N5O2S/c1-8-5-12(20)18-13(16-8)15-4-3-14-11(19)6-10-7-21-9(2)17-10/h5,7H,3-4,6H2,1-2H3,(H,14,19)(H2,15,16,18,20)
• InChIKey: UBRFJVLJINOTLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}acetamide
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)-N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}acetamide
• Synonyms: N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101955
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.30543736
• LogD (pH = 7.4): -0.28977382
• Log P: -0.28187025
• Molar Refractivity: 80.1348 cm^3
• Polarizability: 29.846045 Å^3
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.0
• LOG S: -1.9
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6