N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-4-yl)acetamide

• ChemBase编号: 770870
• 分子式: C13H15N3OS
• 平均质量: 261.3427
• 单一同位素质量: 261.09358312
• SMILES: n1c(csc1C)CN(C(=O)Cc1ccncc1)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C)C)Cc1ccncc1
• InChI: InChI=1S/C13H15N3OS/c1-10-15-12(9-18-10)8-16(2)13(17)7-11-3-5-14-6-4-11/h3-6,9H,7-8H2,1-2H3
• InChIKey: NSUWUBLBOSZJHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-4-yl)acetamide
• IUPAC传统名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-4-yl)acetamide
• 别名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-pyridin-4-ylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.50722754
• LogD (pH = 7.4): 0.61983716
• Log P: 0.6215337
• 摩尔折射率: 70.5638 cm^3
• 极化性: 27.140915 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.16
• LOG S: -1.25
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4