2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyrazin-2-yl)ethyl]acetamide

• ChemBase ID: 751504
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nccnc1)Cc1oc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(o1)C)NCCc1cnccn1
• InChI: InChI=1S/C18H23N5O3/c1-13-2-3-15(26-13)12-23-9-8-22-18(25)16(23)10-17(24)21-5-4-14-11-19-6-7-20-14/h2-3,6-7,11,16H,4-5,8-10,12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: ZGSBRAHMYUBICO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyrazin-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyrazin-2-yl)ethyl]acetamide
• Synonyms: 2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}-N-[2-(2-pyrazinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.391551
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8407639
• LogD (pH = 7.4): -1.1718893
• Log P: -1.1510589
• Molar Refractivity: 94.7 cm^3
• Polarizability: 36.590317 Å^3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.22
• LOG S: -1.21
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 7