1-(thian-4-yl)-4-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazine

• ChemBase ID: 733204
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: c12c(c(nn1c(cc(n2)C)C)C)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: Cc1cc(C)n2c(n1)c(c(n2)C)C(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H27N5OS/c1-13-12-14(2)24-18(20-13)17(15(3)21-24)19(25)23-8-6-22(7-9-23)16-4-10-26-11-5-16/h12,16H,4-11H2,1-3H3
• InChIKey: YUCMMRWBGJIAPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thian-4-yl)-4-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazine
• IUPAC Traditional name: 1-(thian-4-yl)-4-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazine
• Synonyms: 2,5,7-trimethyl-3-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0523076
• LogD (pH = 7.4): 0.64822024
• Log P: 1.1130465
• Molar Refractivity: 117.4813 cm^3
• Polarizability: 40.22857 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.15
• LOG S: -3.36
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 2