N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamide

• ChemBase ID: 458126
• Molecular Formular: C12H16N4O4S2
• Molecular Mass: 344.40984
• Monoisotopic Mass: 344.06129701
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(S(=O)(=O)c1c[nH]c(=O)[nH]c1=O)C)C)C
• InChI: InChI=1S/C12H16N4O4S2/c1-6(10-7(2)21-8(3)14-10)16(4)22(19,20)9-5-13-12(18)15-11(9)17/h5-6H,1-4H3,(H2,13,15,17,18)
• InChIKey: RMNAFDZEDDXHEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamide
• IUPAC Traditional name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2,4-dioxo-1,3-dihydropyrimidine-5-sulfonamide
• Synonyms: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.256804
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.054034814
• LogD (pH = 7.4): 0.05129187
• Log P: 0.057260446
• Molar Refractivity: 81.1968 cm^3
• Polarizability: 31.501602 Å^3
• Polar Surface Area: 108.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.08
• LOG S: -4.0
• Polar Surface Area: 115.99 Å^2
• Rotatable Bonds: 3