4-hydroxy-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 788967
• Molecular Formular: C14H14N6O2S2
• Molecular Mass: 362.42996
• Monoisotopic Mass: 362.06196572
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N(Cc2c(nns2)C)C)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C14H14N6O2S2/c1-7-11(24-19-18-7)5-20(3)14(22)9-4-15-12(17-13(9)21)10-6-23-8(2)16-10/h4,6H,5H2,1-3H3,(H,15,17,21)
• InChIKey: ODRHGSLYWHXBOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.583317
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.2435024
• LogD (pH = 7.4): 2.24323
• Log P: 2.2435067
• Molar Refractivity: 101.8629 cm^3
• Polarizability: 33.9412 Å^3
• Polar Surface Area: 104.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.23
• LOG S: -3.35
• Polar Surface Area: 104.99 Å^2
• Rotatable Bonds: 4