2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethan-1-one

• ChemBase编号: 531097
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(C(CN(C(=O)Cc2c(nc(nc2C)N)C)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C21H29N5O2/c1-14-16(15(2)24-20(22)23-14)12-19(27)25-10-11-26(21(3,4)13-25)17-8-6-7-9-18(17)28-5/h6-9H,10-13H2,1-5H3,(H2,22,23,24)
• InChIKey: SINYSDRPIRLKKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethanone
• 别名: 5-{2-[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]-2-oxoethyl}-4,6-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5468181
• LogD (pH = 7.4): 1.7155632
• Log P: 1.7182139
• 摩尔折射率: 111.5437 cm^3
• 极化性: 41.67254 Å^3
• 极化表面积: 84.58 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: 1
• Log P: 2.17
• LOG S: -3.85
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4