N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 317186
• Molecular Formular: C14H17N7OS
• Molecular Mass: 331.39608
• Monoisotopic Mass: 331.1215292
• SMILES: c12n(c(cc(n1)C(=O)NCc1nnc(s1)CC)C(C)C)ncn2
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C14H17N7OS/c1-4-11-19-20-12(23-11)6-15-13(22)9-5-10(8(2)3)21-14(18-9)16-7-17-21/h5,7-8H,4,6H2,1-3H3,(H,15,22)
• InChIKey: BQQGKMUQSSPWPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.566062
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1560596
• LogD (pH = 7.4): 1.1560618
• Log P: 1.156062
• Molar Refractivity: 99.6917 cm^3
• Polarizability: 31.875372 Å^3
• Polar Surface Area: 97.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.19
• LOG S: -3.09
• Polar Surface Area: 97.96 Å^2
• Rotatable Bonds: 5