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

• ChemBase ID: 697444
• Molecular Formular: C16H16N6OS
• Molecular Mass: 340.40284
• Monoisotopic Mass: 340.11063016
• SMILES: n1nc(sc1CNC(=O)c1cnc(nc1)Nc1ccccc1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C16H16N6OS/c1-2-13-21-22-14(24-13)10-17-15(23)11-8-18-16(19-9-11)20-12-6-4-3-5-7-12/h3-9H,2,10H2,1H3,(H,17,23)(H,18,19,20)
• InChIKey: FUDTZFPOKRISTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.680348
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6390426
• LogD (pH = 7.4): 1.6390476
• Log P: 1.6390499
• Molar Refractivity: 93.468 cm^3
• Polarizability: 34.104874 Å^3
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.23
• LOG S: -3.58
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 6