N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-methylpropanamide

• ChemBase ID: 541187
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CCn1c(=O)[nH]c(=O)cc1)C)C
• Canonical SMILES: CN(C(=O)CCn1ccc(=O)[nH]c1=O)C(c1nc(sc1C)C)C
• InChI: InChI=1S/C15H20N4O3S/c1-9(14-10(2)23-11(3)16-14)18(4)13(21)6-8-19-7-5-12(20)17-15(19)22/h5,7,9H,6,8H2,1-4H3,(H,17,20,22)
• InChIKey: JSSACELPYFKITA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-methylpropanamide
• IUPAC Traditional name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-methylpropanamide
• Synonyms: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.52290976
• LogD (pH = 7.4): 0.52431536
• Log P: 0.5262182
• Molar Refractivity: 86.5553 cm^3
• Polarizability: 32.803406 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.38
• LOG S: -2.64
• Polar Surface Area: 88.06 Å^2
• Rotatable Bonds: 5