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

• ChemBase编号: 418805
• 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)c2c(nc(nc2)C)C)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C20H26N4O2/c1-14-16(12-21-15(2)22-14)19(25)23-10-11-24(20(3,4)13-23)17-8-6-7-9-18(17)26-5/h6-9,12H,10-11,13H2,1-5H3
• InChIKey: RARQVZMEIUAWHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1967638
• LogD (pH = 7.4): 2.1972477
• Log P: 2.197254
• 摩尔折射率: 102.8788 cm^3
• 极化性: 38.480377 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.0
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3