2-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl}-N,N-dimethylacetamide

• ChemBase编号: 699230
• 分子式: C16H28N6O
• 平均质量: 320.43312
• 单一同位素质量: 320.23245955
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCN(CC(=O)N(C)C)CC1
• Canonical SMILES: CN(C(=O)CN1CCN(CC1)c1nc(nc(c1C)C)N(C)C)C
• InChI: InChI=1S/C16H28N6O/c1-12-13(2)17-16(20(5)6)18-15(12)22-9-7-21(8-10-22)11-14(23)19(3)4/h7-11H2,1-6H3
• InChIKey: BHXVBMFIXAUGTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl}-N,N-dimethylacetamide
• 别名: 2-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1886127
• LogD (pH = 7.4): 0.8049832
• Log P: 1.1493707
• 摩尔折射率: 95.222 cm^3
• 极化性: 34.771942 Å^3
• 极化表面积: 55.81 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: 1.37
• LOG S: -2.71
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4