N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 639104
• Molecular Formular: C14H20N6O3S
• Molecular Mass: 352.412
• Monoisotopic Mass: 352.13175953
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCSc1n(c(nn1)C)CC)C
• Canonical SMILES: CCn1c(SCCNC(=O)c2cc(=O)n(c(=O)n2C)C)nnc1C
• InChI: InChI=1S/C14H20N6O3S/c1-5-20-9(2)16-17-13(20)24-7-6-15-12(22)10-8-11(21)19(4)14(23)18(10)3/h8H,5-7H2,1-4H3,(H,15,22)
• InChIKey: QNKZONDSWQIYRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.788644
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8849018
• LogD (pH = 7.4): -0.88445497
• Log P: -0.88444924
• Molar Refractivity: 93.5683 cm^3
• Polarizability: 34.06078 Å^3
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.51
• LOG S: -2.21
• Polar Surface Area: 103.81 Å^2
• Rotatable Bonds: 6