1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-4-(thian-4-yl)piperazine

• ChemBase ID: 535334
• Molecular Formular: C18H26N6OS
• Molecular Mass: 374.50364
• Monoisotopic Mass: 374.18888048
• SMILES: c12n(c(cc(n1)C(=O)N1CCN(CC1)C1CCSCC1)C(C)C)ncn2
• Canonical SMILES: CC(c1cc(nc2n1ncn2)C(=O)N1CCN(CC1)C1CCSCC1)C
• InChI: InChI=1S/C18H26N6OS/c1-13(2)16-11-15(21-18-19-12-20-24(16)18)17(25)23-7-5-22(6-8-23)14-3-9-26-10-4-14/h11-14H,3-10H2,1-2H3
• InChIKey: LHLMHGGPWSNGMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-4-(thian-4-yl)piperazine
• IUPAC Traditional name: 1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-4-(thian-4-yl)piperazine
• Synonyms: 7-isopropyl-5-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.33435547
• LogD (pH = 7.4): 1.3137494
• Log P: 1.6832317
• Molar Refractivity: 116.7532 cm^3
• Polarizability: 39.52809 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.29
• LOG S: -3.49
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 3