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

• ChemBase ID: 634465
• Molecular Formular: C14H18N8OS
• Molecular Mass: 346.41072
• Monoisotopic Mass: 346.13242824
• SMILES: c12n(c(cc(n1)C(=O)NCCCc1sc(nn1)N)C(C)C)ncn2
• Canonical SMILES: Nc1nnc(s1)CCCNC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C14H18N8OS/c1-8(2)10-6-9(19-14-17-7-18-22(10)14)12(23)16-5-3-4-11-20-21-13(15)24-11/h6-8H,3-5H2,1-2H3,(H2,15,21)(H,16,23)
• InChIKey: IIQPXXRCFQQAIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.734829
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.7134549
• LogD (pH = 7.4): 0.71345925
• Log P: 0.7134595
• Molar Refractivity: 104.2522 cm^3
• Polarizability: 33.109165 Å^3
• Polar Surface Area: 123.98 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2
• Log P: -0.14
• LOG S: -2.92
• Polar Surface Area: 123.98 Å^2