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

• ChemBase编号: 613108
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: n12c(nc(c2)c2cc(OC)ccc2)scc1C(=O)NCc1c(nccc1)N
• Canonical SMILES: COc1cccc(c1)c1cn2c(n1)scc2C(=O)NCc1cccnc1N
• InChI: InChI=1S/C19H17N5O2S/c1-26-14-6-2-4-12(8-14)15-10-24-16(11-27-19(24)23-15)18(25)22-9-13-5-3-7-21-17(13)20/h2-8,10-11H,9H2,1H3,(H2,20,21)(H,22,25)
• InChIKey: OCGJJLLGVRWVAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.939826
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.97367096
• LogD (pH = 7.4): 1.8785177
• Log P: 1.9353049
• 摩尔折射率: 116.062 cm^3
• 极化性: 39.95962 Å^3
• 极化表面积: 94.54 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: 2
• Log P: 2.99
• LOG S: -4.52
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 5