2-methyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 711571
• 分子式: C12H14N4OS
• 平均质量: 262.33076
• 单一同位素质量: 262.08883209
• SMILES: c1(nc(sc1)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: Cc1scc(n1)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C12H14N4OS/c1-9-16-11(8-18-9)12(17)15-6-5-14-10-3-2-4-13-7-10/h2-4,7-8,14H,5-6H2,1H3,(H,15,17)
• InChIKey: VOSYWQJUBUOFPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.630656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.004365374
• LogD (pH = 7.4): 0.26671502
• Log P: 0.27209657
• 摩尔折射率: 71.4361 cm^3
• 极化性: 26.27149 Å^3
• 极化表面积: 66.91 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: -0.84
• LOG S: -1.71
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5