N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 734181
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C(=O)(N(C1CC(OCC1)(C)C)CC)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)C(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H31N5O2/c1-4-24(16-6-13-26-19(2,3)14-16)17(25)15-22-9-11-23(12-10-22)18-20-7-5-8-21-18/h5,7-8,16H,4,6,9-15H2,1-3H3
• InChIKey: MHBWSLJLWSZYOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.06615234
• LogD (pH = 7.4): 0.79255587
• Log P: 0.8172235
• 摩尔折射率: 103.1283 cm^3
• 极化性: 39.280415 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.71
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5