1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperazine

• ChemBase ID: 720177
• Molecular Formular: C16H21N5OS
• Molecular Mass: 331.43584
• Monoisotopic Mass: 331.14668132
• SMILES: c12c(N3CC(C(=O)N4CCCC4)NCC3)ncnc2c(cs1)C
• Canonical SMILES: O=C(N1CCCC1)C1NCCN(C1)c1ncnc2c1scc2C
• InChI: InChI=1S/C16H21N5OS/c1-11-9-23-14-13(11)18-10-19-15(14)21-7-4-17-12(8-21)16(22)20-5-2-3-6-20/h9-10,12,17H,2-8H2,1H3
• InChIKey: ADHXXYLDKQPITB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperazine
• IUPAC Traditional name: 1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperazine
• Synonyms: 7-methyl-4-[3-(1-pyrrolidinylcarbonyl)-1-piperazinyl]thieno[3,2-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.846819
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.06618908
• LogD (pH = 7.4): 1.4746734
• Log P: 1.7277516
• Molar Refractivity: 91.2156 cm^3
• Polarizability: 35.46436 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -3.24
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2