3-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 491861
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(c(c(cc(n1)C)C)CNCCC(=O)Nc1nccs1)OC
• Canonical SMILES: COc1nc(C)cc(c1CNCCC(=O)Nc1nccs1)C
• InChI: InChI=1S/C15H20N4O2S/c1-10-8-11(2)18-14(21-3)12(10)9-16-5-4-13(20)19-15-17-6-7-22-15/h6-8,16H,4-5,9H2,1-3H3,(H,17,19,20)
• InChIKey: RQFLKVIVNIJWNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.770585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7617216
• LogD (pH = 7.4): 0.9593959
• Log P: 1.8878407
• 摩尔折射率: 87.3015 cm^3
• 极化性: 32.977882 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.51
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7