N-{2-[(4-methylpyridin-2-yl)amino]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 525715
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCNc1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)NCCNC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C14H15N5OS/c1-10-2-3-15-12(8-10)16-4-5-17-13(20)11-9-19-6-7-21-14(19)18-11/h2-3,6-9H,4-5H2,1H3,(H,15,16)(H,17,20)
• InChIKey: UVOIGNVHEYPLBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.242918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.06122675
• LogD (pH = 7.4): 1.1241149
• Log P: 1.4181229
• 摩尔折射率: 94.5961 cm^3
• 极化性: 30.142305 Å^3
• 极化表面积: 71.32 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: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.47
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 5