N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 584850
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c1(C(CNC(=O)c2cnc(nc2)CC)N(C)C)c(Cl)cccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCC(c1ccccc1Cl)N(C)C
• InChI: InChI=1S/C17H21ClN4O/c1-4-16-19-9-12(10-20-16)17(23)21-11-15(22(2)3)13-7-5-6-8-14(13)18/h5-10,15H,4,11H2,1-3H3,(H,21,23)
• InChIKey: JTNAPSOKQHAWQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-ethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-ethylpyrimidine-5-carboxamide
• 别名: N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-ethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.1767235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0826718
• LogD (pH = 7.4): 2.430166
• Log P: 2.5685592
• 摩尔折射率: 93.0554 cm^3
• 极化性: 35.337032 Å^3
• 极化表面积: 58.12 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: 2.15
• LOG S: -3.46
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6