N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 725764
• Molecular Formular: C16H16N6O3S
• Molecular Mass: 372.40164
• Monoisotopic Mass: 372.1004594
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(c1sc(nn1)N)c1ccccc1)C
• Canonical SMILES: Nc1nnc(s1)C(c1ccccc1)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C16H16N6O3S/c1-21-10(8-11(23)22(2)16(21)25)13(24)18-12(9-6-4-3-5-7-9)14-19-20-15(17)26-14/h3-8,12H,1-2H3,(H2,17,20)(H,18,24)
• InChIKey: YZVKKWHGPSWNTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.849323
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 8.579589E-4
• LogD (pH = 7.4): 8.46487E-4
• Log P: 8.6019066E-4
• Molar Refractivity: 97.5893 cm^3
• Polarizability: 35.49031 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.3
• LOG S: -3.02
• Polar Surface Area: 124.9 Å^2
• Rotatable Bonds: 4