4-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-1-ethyl-3-methylpiperazin-2-one

• ChemBase编号: 544132
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: C1(=O)C(N(Cc2cnc(nc2)c2ccc(cc2)Cl)CCN1CC)C
• Canonical SMILES: CCN1CCN(C(C1=O)C)Cc1cnc(nc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H21ClN4O/c1-3-22-8-9-23(13(2)18(22)24)12-14-10-20-17(21-11-14)15-4-6-16(19)7-5-15/h4-7,10-11,13H,3,8-9,12H2,1-2H3
• InChIKey: WJRWRGRDHGVTBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-1-ethyl-3-methylpiperazin-2-one
• IUPAC传统名: 4-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-1-ethyl-3-methylpiperazin-2-one
• 别名: 4-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-1-ethyl-3-methylpiperazin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1859264
• LogD (pH = 7.4): 2.781802
• Log P: 2.798426
• 摩尔折射率: 106.4546 cm^3
• 极化性: 37.413418 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.04
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4