N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 355434
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H20N6O2S/c1-13(25)22-5-7-23(8-6-22)16-14(3-2-4-19-16)11-20-17(26)15-12-24-9-10-27-18(24)21-15/h2-4,9-10,12H,5-8,11H2,1H3,(H,20,26)
• InChIKey: QDRRMWOACADSFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.18111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14303195
• LogD (pH = 7.4): 0.51371896
• Log P: 0.53673345
• 摩尔折射率: 114.6346 cm^3
• 极化性: 38.09598 Å^3
• 极化表面积: 82.84 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: 1
• Log P: 1.21
• LOG S: -3.04
• 极化表面积: 82.84 Å^2
• 可自由旋转的化学键: 4