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

• ChemBase编号: 619011
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: n1c(sc(c1C)C)CCNC(=O)CC1N(Cc2cnccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccnc1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H25N5O2S/c1-13-14(2)27-18(23-13)5-7-21-17(25)10-16-19(26)22-8-9-24(16)12-15-4-3-6-20-11-15/h3-4,6,11,16H,5,7-10,12H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: NGOYJIATZCSPAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.567006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35500643
• LogD (pH = 7.4): 0.21904309
• Log P: 0.23452382
• 摩尔折射率: 104.0217 cm^3
• 极化性: 40.136295 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 0.79
• LOG S: -1.99
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7