6-methyl-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 315348
• 分子式: C17H15N5OS2
• 平均质量: 369.4639
• 单一同位素质量: 369.07180213
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCCc1nc(sc1)c1cnccc1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C17H15N5OS2/c1-11-14(22-7-8-24-17(22)20-11)15(23)19-6-4-13-10-25-16(21-13)12-3-2-5-18-9-12/h2-3,5,7-10H,4,6H2,1H3,(H,19,23)
• InChIKey: HBUPYWHXWIRTRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: 6-methyl-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: 6-methyl-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.774051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4148593
• LogD (pH = 7.4): 1.4276214
• Log P: 1.4277867
• 摩尔折射率: 118.8994 cm^3
• 极化性: 37.052475 Å^3
• 极化表面积: 72.18 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: 2.04
• LOG S: -3.64
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5