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

• ChemBase ID: 844074
• Molecular Formular: C14H14N6O2S2
• Molecular Mass: 362.42996
• Monoisotopic Mass: 362.06196572
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCc2nnc(s2)CC)cn1)O
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C14H14N6O2S2/c1-3-10-19-20-11(24-10)5-16-13(21)8-4-15-12(18-14(8)22)9-6-23-7(2)17-9/h4,6H,3,5H2,1-2H3,(H,16,21)(H,15,18,22)
• InChIKey: JJEQKCXDDUFOGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.578039
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8657306
• LogD (pH = 7.4): 1.8654567
• Log P: 1.865736
• Molar Refractivity: 102.0184 cm^3
• Polarizability: 33.930954 Å^3
• Polar Surface Area: 113.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.67
• LOG S: -2.42
• Polar Surface Area: 113.78 Å^2
• Rotatable Bonds: 5