N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 401371
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(C(=O)c1cc(=O)n(c(=O)n1C)C)C)C
• InChI: InChI=1S/C15H20N4O3S/c1-8(13-9(2)23-10(3)16-13)17(4)14(21)11-7-12(20)19(6)15(22)18(11)5/h7-8H,1-6H3
• InChIKey: XESMYZJRPIKWJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,1,3-trimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.65924144
• LogD (pH = 7.4): 0.6624832
• Log P: 0.6625247
• Molar Refractivity: 87.9733 cm^3
• Polarizability: 32.803406 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.82
• LOG S: -2.35
• Polar Surface Area: 77.2 Å^2
• Rotatable Bonds: 3