N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 756031
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)c1cn2c(n1)scc2)C
• InChI: InChI=1S/C15H16N4O2S/c1-9-6-10(2)17-14(21-3)11(9)7-16-13(20)12-8-19-4-5-22-15(19)18-12/h4-6,8H,7H2,1-3H3,(H,16,20)
• InChIKey: ZVBSEEGJUGDZHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.20074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.815236
• LogD (pH = 7.4): 1.8414505
• Log P: 1.8417959
• 摩尔折射率: 95.9806 cm^3
• 极化性: 31.45555 Å^3
• 极化表面积: 68.52 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: 3.45
• LOG S: -4.45
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4