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

• ChemBase ID: 749711
• Molecular Formular: C17H17N5O3S
• Molecular Mass: 371.41358
• Monoisotopic Mass: 371.10521043
• SMILES: c1(c(nc(nc1)COc1ccccc1)O)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cnc(nc1O)COc1ccccc1
• InChI: InChI=1S/C17H17N5O3S/c1-2-14-21-22-15(26-14)9-19-16(23)12-8-18-13(20-17(12)24)10-25-11-6-4-3-5-7-11/h3-8H,2,9-10H2,1H3,(H,19,23)(H,18,20,24)
• InChIKey: KLRWKZPLOXSTSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.554117
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.3312383
• LogD (pH = 7.4): 2.330949
• Log P: 2.331244
• Molar Refractivity: 97.9167 cm^3
• Polarizability: 36.1441 Å^3
• Polar Surface Area: 110.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.52
• LOG S: -3.21
• Polar Surface Area: 110.12 Å^2
• Rotatable Bonds: 7