N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase ID: 775228
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: c1(N2CCN(CC(=O)NCC(N3CCCC3)c3occc3)CC2)ncccn1
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C20H28N6O2/c27-19(16-24-10-12-26(13-11-24)20-21-6-4-7-22-20)23-15-17(18-5-3-14-28-18)25-8-1-2-9-25/h3-7,14,17H,1-2,8-13,15-16H2,(H,23,27)
• InChIKey: GZLKTRMRYDFWLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• Synonyms: N-[2-(2-furyl)-2-(1-pyrrolidinyl)ethyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.848233
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8181974
• LogD (pH = 7.4): 0.20082678
• Log P: 0.8473305
• Molar Refractivity: 108.1843 cm^3
• Polarizability: 41.05021 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.95
• LOG S: -3.67
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 7