2-(dimethyl-1,3-thiazol-5-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 587951
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(CC(=O)N2CCN(Cc3ncccc3C)CC2)sc(nc1C)C
• Canonical SMILES: Cc1sc(c(n1)C)CC(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C18H24N4OS/c1-13-5-4-6-19-16(13)12-21-7-9-22(10-8-21)18(23)11-17-14(2)20-15(3)24-17/h4-6H,7-12H2,1-3H3
• InChIKey: HERVQEMPFUZLHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethanone
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7083123
• LogD (pH = 7.4): 1.2326851
• Log P: 1.2458843
• 摩尔折射率: 96.0307 cm^3
• 极化性: 36.979332 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.42
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4