1-[2-(furan-2-yl)pyrrolidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 401848
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)C(c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccco1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H23N5O2/c24-17(23-8-1-4-15(23)16-5-2-13-25-16)14-21-9-11-22(12-10-21)18-19-6-3-7-20-18/h2-3,5-7,13,15H,1,4,8-12,14H2
• InChIKey: MHDQSTUUKGTRCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(furan-2-yl)pyrrolidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(furan-2-yl)pyrrolidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• Synonyms: 2-(4-{2-[2-(2-furyl)-1-pyrrolidinyl]-2-oxoethyl}-1-piperazinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.53345287
• LogD (pH = 7.4): 1.0399452
• Log P: 1.0523621
• Molar Refractivity: 95.0619 cm^3
• Polarizability: 35.847218 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.17
• LOG S: -3.54
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 4