2-[4-(pyrimidin-2-yl)piperazin-1-yl]-1-[2-(thiophen-2-yl)azetidin-1-yl]ethan-1-one

• ChemBase ID: 433430
• Molecular Formular: C17H21N5OS
• Molecular Mass: 343.44654
• Monoisotopic Mass: 343.14668132
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)C(c2sccc2)CC1
• Canonical SMILES: O=C(N1CCC1c1cccs1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H21N5OS/c23-16(22-7-4-14(22)15-3-1-12-24-15)13-20-8-10-21(11-9-20)17-18-5-2-6-19-17/h1-3,5-6,12,14H,4,7-11,13H2
• InChIKey: WJTMSSOGQCZSQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyrimidin-2-yl)piperazin-1-yl]-1-[2-(thiophen-2-yl)azetidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[4-(pyrimidin-2-yl)piperazin-1-yl]-1-[2-(thiophen-2-yl)azetidin-1-yl]ethanone
• Synonyms: 2-(4-{2-oxo-2-[2-(2-thienyl)-1-azetidinyl]ethyl}-1-piperazinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9178334
• LogD (pH = 7.4): 1.3770996
• Log P: 1.387634
• Molar Refractivity: 94.9163 cm^3
• Polarizability: 35.794624 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.22
• LOG S: -3.6
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4