N-[(2-ethoxypyridin-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 672221
• 分子式: C14H14N4O2S
• 平均质量: 302.35156
• 单一同位素质量: 302.08374671
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C14H14N4O2S/c1-2-20-13-10(4-3-5-15-13)8-16-12(19)11-9-18-6-7-21-14(18)17-11/h3-7,9H,2,8H2,1H3,(H,16,19)
• InChIKey: GOTLNGUCWZCCJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.553169
• LogD (pH = 7.4): 1.5538042
• Log P: 1.5538124
• 摩尔折射率: 91.0965 cm^3
• 极化性: 29.772816 Å^3
• 极化表面积: 68.52 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: 3.06
• LOG S: -4.02
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5