2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase ID: 678951
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Cc1c(C)nc([nH]c1=O)C)Cc1sccc1C
• InChI: InChI=1S/C17H23N3O3S/c1-11-5-8-24-15(11)10-20(6-7-23-4)16(21)9-14-12(2)18-13(3)19-17(14)22/h5,8H,6-7,9-10H2,1-4H3,(H,18,19,22)
• InChIKey: OTGASNIKDARNKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• Synonyms: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(2-methoxyethyl)-N-[(3-methyl-2-thienyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95698065
• LogD (pH = 7.4): 0.9512633
• Log P: 0.957076
• Molar Refractivity: 94.9951 cm^3
• Polarizability: 35.747135 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.6
• LOG S: -2.26
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 7