1,3-dimethyl-2,6-dioxo-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 580607
• Molecular Formular: C15H15N5O4S
• Molecular Mass: 361.3757
• Monoisotopic Mass: 361.08447499
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1nc(no1)Cc1sccc1)C
• Canonical SMILES: O=c1cc(C(=O)NCc2onc(n2)Cc2cccs2)n(c(=O)n1C)C
• InChI: InChI=1S/C15H15N5O4S/c1-19-10(7-13(21)20(2)15(19)23)14(22)16-8-12-17-11(18-24-12)6-9-4-3-5-25-9/h3-5,7H,6,8H2,1-2H3,(H,16,22)
• InChIKey: WPMVWAROMRXMPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,6-dioxo-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: 1,3-dimethyl-2,6-dioxo-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidine-4-carboxamide
• Synonyms: 1,3-dimethyl-2,6-dioxo-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.372382
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.81847465
• LogD (pH = 7.4): 0.8184706
• Log P: 0.8184748
• Molar Refractivity: 90.5788 cm^3
• Polarizability: 33.05969 Å^3
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.53
• LOG S: -2.29
• Polar Surface Area: 112.02 Å^2
• Rotatable Bonds: 5