1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 773107
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C17H19N5OS/c1-13-3-2-4-18-14(13)11-20-5-7-21(8-6-20)16(23)15-12-22-9-10-24-17(22)19-15/h2-4,9-10,12H,5-8,11H2,1H3
• InChIKey: LIHPJXLRPPXHQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 6-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}carbonyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0397217
• LogD (pH = 7.4): 1.418104
• Log P: 1.425907
• 摩尔折射率: 105.037 cm^3
• 极化性: 35.298615 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.52
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3