2-(2,4-dichlorophenoxy)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}acetamide

• ChemBase编号: 775047
• 分子式: C15H16Cl2N4O2
• 平均质量: 355.21914
• 单一同位素质量: 354.06503113
• SMILES: c1(ncc(CN(C(=O)COc2c(cc(cc2)Cl)Cl)C)cn1)NC
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)COc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C15H16Cl2N4O2/c1-18-15-19-6-10(7-20-15)8-21(2)14(22)9-23-13-4-3-11(16)5-12(13)17/h3-7H,8-9H2,1-2H3,(H,18,19,20)
• InChIKey: CPIUGGIQFOOHJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.262243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0929239
• LogD (pH = 7.4): 2.0945628
• Log P: 2.0945837
• 摩尔折射率: 91.2477 cm^3
• 极化性: 34.20594 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.23
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6