N-[2-(2,4-dichlorophenyl)ethyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 786866
• 分子式: C15H16Cl2N4O
• 平均质量: 339.21974
• 单一同位素质量: 338.07011651
• SMILES: c1(C(=O)NCCc2c(cc(cc2)Cl)Cl)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H16Cl2N4O/c1-2-18-15-20-8-11(9-21-15)14(22)19-6-5-10-3-4-12(16)7-13(10)17/h3-4,7-9H,2,5-6H2,1H3,(H,19,22)(H,18,20,21)
• InChIKey: ITLAFRLLICIIOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dichlorophenyl)ethyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2,4-dichlorophenyl)ethyl]-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-[2-(2,4-dichlorophenyl)ethyl]-2-(ethylamino)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.715379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8535576
• LogD (pH = 7.4): 2.8536463
• Log P: 2.8536477
• 摩尔折射率: 90.563 cm^3
• 极化性: 33.271297 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.9
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6