2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 418501
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSc1n(ccn1)C)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCCSc1nccn1C
• InChI: InChI=1S/C17H29N5O2S/c1-17(2,3)12-22-9-6-19-15(24)13(22)11-14(23)18-7-10-25-16-20-5-8-21(16)4/h5,8,13H,6-7,9-12H2,1-4H3,(H,18,23)(H,19,24)
• InChIKey: TXZNGRYBJGZLEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.039903
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1230965
• LogD (pH = 7.4): 0.588593
• Log P: 0.8390597
• 摩尔折射率: 100.589 cm^3
• 极化性: 39.143787 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 2.16
• LOG S: -1.86
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8