2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 321667
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)Cc2c(nc(nc2C)N)C)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C20H25N5O3/c1-13-16(14(2)23-20(21)22-13)12-18(26)24-8-10-25(11-9-24)19(27)15-6-4-5-7-17(15)28-3/h4-7H,8-12H2,1-3H3,(H2,21,22,23)
• InChIKey: WGRDNOKXTSFJIH-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-methoxybenzoyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
• 别名: 5-{2-[4-(2-methoxybenzoyl)-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): 0.0398536
• LogD (pH = 7.4): 0.208363
• Log P: 0.21101075
• 摩尔折射率: 106.9299 cm^3
• 极化性: 39.71376 Å^3
• 极化表面积: 101.65 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: 1
• Log P: 0.2
• LOG S: -3.48
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 4