6-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 642037
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C19H23N5OS/c1-14-17(24-10-11-26-19(24)22-14)18(25)21-13-16(15-6-5-7-20-12-15)23-8-3-2-4-9-23/h5-7,10-12,16H,2-4,8-9,13H2,1H3,(H,21,25)
• InChIKey: CWBCHVBLOOFHKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: 6-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: 6-methyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.753071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66005105
• LogD (pH = 7.4): 0.9872312
• Log P: 1.3545169
• 摩尔折射率: 114.2435 cm^3
• 极化性: 38.969906 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.75
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5