N-[2-(4-chlorophenyl)ethyl]-2-{methyl[1-(pyrimidin-4-yl)ethyl]amino}acetamide

• ChemBase编号: 734526
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: N(C(c1ncncc1)C)(CC(=O)NCCc1ccc(Cl)cc1)C
• Canonical SMILES: O=C(CN(C(c1ccncn1)C)C)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN4O/c1-13(16-8-9-19-12-21-16)22(2)11-17(23)20-10-7-14-3-5-15(18)6-4-14/h3-6,8-9,12-13H,7,10-11H2,1-2H3,(H,20,23)
• InChIKey: LXOCJENSMSVGOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-2-{methyl[1-(pyrimidin-4-yl)ethyl]amino}acetamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-2-{methyl[1-(pyrimidin-4-yl)ethyl]amino}acetamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-2-[methyl(1-pyrimidin-4-ylethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 14.490575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7245325
• LogD (pH = 7.4): 2.14415
• Log P: 2.153264
• 摩尔折射率: 92.2126 cm^3
• 极化性: 35.618362 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.2
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7