N-(4-chloro-3-methylphenyl)-2-({[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}amino)acetamide

• ChemBase编号: 788991
• 分子式: C17H16ClN5OS
• 平均质量: 373.85984
• 单一同位素质量: 373.07640884
• SMILES: n1c(scc1CNCC(=O)Nc1cc(c(cc1)Cl)C)c1ncccn1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Cl)CNCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C17H16ClN5OS/c1-11-7-12(3-4-14(11)18)22-15(24)9-19-8-13-10-25-17(23-13)16-20-5-2-6-21-16/h2-7,10,19H,8-9H2,1H3,(H,22,24)
• InChIKey: PFJJYDZINKNBMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.475042
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.89182
• LogD (pH = 7.4): 3.0549998
• Log P: 3.138093
• 摩尔折射率: 120.2409 cm^3
• 极化性: 37.45107 Å^3
• 极化表面积: 79.8 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: 5
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.82
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6