N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 317171
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc(sc1)N)Cc1ncccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccn1)NCCc1csc(n1)N
• InChI: InChI=1S/C17H22N6O2S/c18-17-22-13(11-26-17)4-6-20-15(24)9-14-16(25)21-7-8-23(14)10-12-3-1-2-5-19-12/h1-3,5,11,14H,4,6-10H2,(H2,18,22)(H,20,24)(H,21,25)
• InChIKey: LROXQFBRBYSOPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.565182
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.84273833
• LogD (pH = 7.4): -0.6013204
• Log P: -0.59760576
• 摩尔折射率: 98.1762 cm^3
• 极化性: 37.775738 Å^3
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.84
• LOG S: -0.37
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 7