4-(1-ethyl-1H-imidazol-2-yl)-1-{thieno[3,2-d]pyrimidin-4-yl}piperidine

• ChemBase ID: 711379
• Molecular Formular: C16H19N5S
• Molecular Mass: 313.42056
• Monoisotopic Mass: 313.13611663
• SMILES: c1(c2sccc2ncn1)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C16H19N5S/c1-2-20-9-6-17-15(20)12-3-7-21(8-4-12)16-14-13(5-10-22-14)18-11-19-16/h5-6,9-12H,2-4,7-8H2,1H3
• InChIKey: RMKFBVBQZYIRCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-ethyl-1H-imidazol-2-yl)-1-{thieno[3,2-d]pyrimidin-4-yl}piperidine
• IUPAC Traditional name: 4-(1-ethylimidazol-2-yl)-1-{thieno[3,2-d]pyrimidin-4-yl}piperidine
• Synonyms: 4-[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]thieno[3,2-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9058228
• LogD (pH = 7.4): 2.7307923
• Log P: 2.868893
• Molar Refractivity: 89.2695 cm^3
• Polarizability: 34.260647 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.83
• LOG S: -3.9
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3