2-ethyl-5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyrimidine

• ChemBase编号: 528061
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(CN(C(=O)c2cnc(nc2)CC)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCN(C(C1)(C)C)c1ccccc1OC
• InChI: InChI=1S/C20H26N4O2/c1-5-18-21-12-15(13-22-18)19(25)23-10-11-24(20(2,3)14-23)16-8-6-7-9-17(16)26-4/h6-9,12-13H,5,10-11,14H2,1-4H3
• InChIKey: LYHDSQISLHACIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-ethyl-5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyrimidine
• 别名: 2-ethyl-5-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6452463
• LogD (pH = 7.4): 2.645493
• Log P: 2.6454961
• 摩尔折射率: 102.9142 cm^3
• 极化性: 38.5569 Å^3
• 极化表面积: 58.56 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: 1.49
• LOG S: -3.06
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4