4-{2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidine-5-carbonyl}-3-ethylpiperazin-2-one

• ChemBase编号: 446216
• 分子式: C18H18Cl2N4O3
• 平均质量: 409.26652
• 单一同位素质量: 408.07559582
• SMILES: C(=O)(N1C(C(=O)NCC1)CC)c1c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H18Cl2N4O3/c1-2-14-17(26)21-6-7-24(14)18(27)11-9-22-15(23-16(11)25)8-10-12(19)4-3-5-13(10)20/h3-5,9,14H,2,6-8H2,1H3,(H,21,26)(H,22,23,25)
• InChIKey: STZZKZIABUBZLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidine-5-carbonyl}-3-ethylpiperazin-2-one
• IUPAC传统名: 4-{2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidine-5-carbonyl}-3-ethylpiperazin-2-one
• 别名: 4-{[2-(2,6-dichlorobenzyl)-4-hydroxypyrimidin-5-yl]carbonyl}-3-ethylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.841972
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5470173
• LogD (pH = 7.4): 3.5468674
• Log P: 3.54702
• 摩尔折射率: 102.6968 cm^3
• 极化性: 38.75557 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.65
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4