5-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 745310
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(N1C(CN(c2c(OC)cccc2)CC1)C)c1c(nc(nc1)N(C)C)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C20H27N5O2/c1-14-13-24(17-8-6-7-9-18(17)27-5)10-11-25(14)19(26)16-12-21-20(23(3)4)22-15(16)2/h6-9,12,14H,10-11,13H2,1-5H3
• InChIKey: CKPKNRKOQUVTHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-{[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]carbonyl}-N,N,4-trimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2617471
• LogD (pH = 7.4): 2.2630548
• Log P: 2.2630715
• 摩尔折射率: 107.9908 cm^3
• 极化性: 39.701366 Å^3
• 极化表面积: 61.8 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: 2.0
• LOG S: -3.6
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4