N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 413237
• 分子式: C18H24N6O2S
• 平均质量: 388.48716
• 单一同位素质量: 388.16814504
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSc1n(ccn1)C)Cc1cnccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccnc1)NCCSc1nccn1C
• InChI: InChI=1S/C18H24N6O2S/c1-23-8-5-22-18(23)27-10-7-20-16(25)11-15-17(26)21-6-9-24(15)13-14-3-2-4-19-12-14/h2-5,8,12,15H,6-7,9-11,13H2,1H3,(H,20,25)(H,21,26)
• InChIKey: JUAZLLOJIIBUCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.603422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0424453
• LogD (pH = 7.4): -0.29479548
• Log P: -0.2764436
• 摩尔折射率: 104.9024 cm^3
• 极化性: 40.476955 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.74
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 8