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

• ChemBase ID: 765445
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: c1(nc(sc1C)C)C(N(C(=O)Cn1c(=O)[nH]c(=O)c(c1)C)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(C(=O)Cn1cc(C)c(=O)[nH]c1=O)C)C
• InChI: InChI=1S/C15H20N4O3S/c1-8-6-19(15(22)17-14(8)21)7-12(20)18(5)9(2)13-10(3)23-11(4)16-13/h6,9H,7H2,1-5H3,(H,17,21,22)
• InChIKey: HEKBXWLKKLQZQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.68145764
• LogD (pH = 7.4): 0.68364084
• Log P: 0.684756
• Molar Refractivity: 86.213 cm^3
• Polarizability: 32.803406 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.3
• LOG S: -3.22
• Polar Surface Area: 88.06 Å^2
• Rotatable Bonds: 4