3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}propanamide

• ChemBase ID: 765268
• Molecular Formular: C13H17N5O3S
• Molecular Mass: 323.37078
• Monoisotopic Mass: 323.10521043
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCCSc1nccn1C
• InChI: InChI=1S/C13H17N5O3S/c1-17-8-4-15-13(17)22-9-5-14-10(19)2-6-18-7-3-11(20)16-12(18)21/h3-4,7-8H,2,5-6,9H2,1H3,(H,14,19)(H,16,20,21)
• InChIKey: GWVCGFQLXRRSTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}propanamide
• IUPAC Traditional name: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}propanamide
• Synonyms: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.71784097
• LogD (pH = 7.4): -0.54492456
• Log P: -0.5401768
• Molar Refractivity: 82.7448 cm^3
• Polarizability: 31.308212 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.99
• LOG S: -2.02
• Polar Surface Area: 101.78 Å^2
• Rotatable Bonds: 7