2-(dimethyl-1,3-thiazol-5-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide

• ChemBase编号: 613034
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c1(sc(nc1C)C)CC(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCCNc1cccnc1
• InChI: InChI=1S/C14H18N4OS/c1-10-13(20-11(2)18-10)8-14(19)17-7-6-16-12-4-3-5-15-9-12/h3-5,9,16H,6-8H2,1-2H3,(H,17,19)
• InChIKey: LYAQFTDJHHHGQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.196889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14814854
• LogD (pH = 7.4): 0.12481511
• Log P: 0.13022123
• 摩尔折射率: 80.2351 cm^3
• 极化性: 30.052567 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.03
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6