1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-2-(1,3-thiazol-2-yl)piperidine

• ChemBase ID: 840838
• Molecular Formular: C17H20N6OS
• Molecular Mass: 356.4453
• Monoisotopic Mass: 356.14193029
• SMILES: c12n(c(cc(n1)C(=O)N1C(c3nccs3)CCCC1)C(C)C)ncn2
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C17H20N6OS/c1-11(2)14-9-12(21-17-19-10-20-23(14)17)16(24)22-7-4-3-5-13(22)15-18-6-8-25-15/h6,8-11,13H,3-5,7H2,1-2H3
• InChIKey: QBTGSQCCDOSLBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-2-(1,3-thiazol-2-yl)piperidine
• IUPAC Traditional name: 1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-2-(1,3-thiazol-2-yl)piperidine
• Synonyms: 7-isopropyl-5-{[2-(1,3-thiazol-2-yl)-1-piperidinyl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.502041
• LogD (pH = 7.4): 2.5022047
• Log P: 2.5022066
• Molar Refractivity: 107.2853 cm^3
• Polarizability: 35.715675 Å^3
• Polar Surface Area: 76.28 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: 0.74
• LOG S: -2.43
• Polar Surface Area: 76.28 Å^2
• Rotatable Bonds: 3