1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazine

• ChemBase ID: 839971
• Molecular Formular: C17H21N7OS
• Molecular Mass: 371.45994
• Monoisotopic Mass: 371.15282933
• SMILES: n12c(ncn2)nc(cc1N1CCN(C(=O)c2nc(sc2)CCC)CC1)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCN(CC1)c1cc(C)nc2n1ncn2
• InChI: InChI=1S/C17H21N7OS/c1-3-4-14-21-13(10-26-14)16(25)23-7-5-22(6-8-23)15-9-12(2)20-17-18-11-19-24(15)17/h9-11H,3-8H2,1-2H3
• InChIKey: JICRJBNDLWCHCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazine
• IUPAC Traditional name: 1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazine
• Synonyms: 5-methyl-7-{4-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-1-piperazinyl}[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.782244
• LogD (pH = 7.4): 1.7822582
• Log P: 1.7822584
• Molar Refractivity: 111.3751 cm^3
• Polarizability: 36.798183 Å^3
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.35
• LOG S: -2.92
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 4