2-(2-methyl-1,3-thiazol-4-yl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide

• ChemBase编号: 418777
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n1c(ncc(c1C)C(NC(=O)Cc1nc(sc1)C)C)c1ccncc1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)c1ccncc1)C)Cc1csc(n1)C
• InChI: InChI=1S/C18H19N5OS/c1-11(21-17(24)8-15-10-25-13(3)23-15)16-9-20-18(22-12(16)2)14-4-6-19-7-5-14/h4-7,9-11H,8H2,1-3H3,(H,21,24)
• InChIKey: ANRMXYKMQCJCEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.649822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7663009
• LogD (pH = 7.4): 1.7703459
• Log P: 1.7703977
• 摩尔折射率: 106.903 cm^3
• 极化性: 37.384117 Å^3
• 极化表面积: 80.66 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: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.54
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5