N-(butan-2-yl)-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase ID: 560376
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N(Cc1c(ccs1)C)C(CC)C
• Canonical SMILES: CCC(N(C(=O)Cn1ccc(=O)[nH]c1=O)Cc1sccc1C)C
• InChI: InChI=1S/C16H21N3O3S/c1-4-12(3)19(9-13-11(2)6-8-23-13)15(21)10-18-7-5-14(20)17-16(18)22/h5-8,12H,4,9-10H2,1-3H3,(H,17,20,22)
• InChIKey: XKVLOFGQECRXPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]-N-(sec-butyl)acetamide
• Synonyms: N-(sec-butyl)-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[(3-methyl-2-thienyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.746826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9334348
• LogD (pH = 7.4): 1.9315317
• Log P: 1.9334592
• Molar Refractivity: 88.8013 cm^3
• Polarizability: 33.71268 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.85
• LOG S: -3.23
• Polar Surface Area: 75.17 Å^2
• Rotatable Bonds: 6