2-(2-methyl-1,3-thiazol-4-yl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}acetamide

• ChemBase编号: 639044
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: n1c(CC(=O)NCCNc2c(cncc2)C)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCNc1ccncc1C
• InChI: InChI=1S/C14H18N4OS/c1-10-8-15-4-3-13(10)16-5-6-17-14(19)7-12-9-20-11(2)18-12/h3-4,8-9H,5-7H2,1-2H3,(H,15,16)(H,17,19)
• InChIKey: IBCUGYRAILDBMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.068607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22025768
• LogD (pH = 7.4): -0.16653933
• Log P: 0.76568335
• 摩尔折射率: 80.5287 cm^3
• 极化性: 30.054142 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: 1.37
• LOG S: -2.49
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6