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

• ChemBase编号: 390849
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(CC(=O)N2CCN(CC2)CCOc2ccccc2)c(nc(nc1C)N)C
• Canonical SMILES: Nc1nc(C)c(c(n1)C)CC(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C20H27N5O2/c1-15-18(16(2)23-20(21)22-15)14-19(26)25-10-8-24(9-11-25)12-13-27-17-6-4-3-5-7-17/h3-7H,8-14H2,1-2H3,(H2,21,22,23)
• InChIKey: UMGVBERKOXBGPR-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-phenoxyethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
• 别名: 4,6-dimethyl-5-{2-oxo-2-[4-(2-phenoxyethyl)-1-piperazinyl]ethyl}-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): -0.49147713
• LogD (pH = 7.4): 0.84239554
• Log P: 0.93166286
• 摩尔折射率: 106.0772 cm^3
• 极化性: 40.2163 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.29
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 6