N-(4-chloro-2-fluorophenyl)-2-{[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}acetamide

• ChemBase编号: 538597
• 分子式: C16H18ClFN4O
• 平均质量: 336.7917232
• 单一同位素质量: 336.11531712
• SMILES: c1(nc(cc(n1)C)C)CCNCC(=O)Nc1c(cc(cc1)Cl)F
• Canonical SMILES: O=C(Nc1ccc(cc1F)Cl)CNCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H18ClFN4O/c1-10-7-11(2)21-15(20-10)5-6-19-9-16(23)22-14-4-3-12(17)8-13(14)18/h3-4,7-8,19H,5-6,9H2,1-2H3,(H,22,23)
• InChIKey: RVXYWZFVXXALGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2-fluorophenyl)-2-{[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}acetamide
• IUPAC传统名: N-(4-chloro-2-fluorophenyl)-2-{[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}acetamide
• 别名: N-(4-chloro-2-fluorophenyl)-2-{[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 11.549363
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11768998
• LogD (pH = 7.4): 1.6343316
• Log P: 2.3548615
• 摩尔折射率: 88.7465 cm^3
• 极化性: 33.255157 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: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.22
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6