2-{4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]piperazin-1-yl}-N-ethylacetamide

• ChemBase编号: 668539
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: c1(CC(=O)N2CCN(CC(=O)NCC)CC2)c(nc(nc1C)N)C
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C16H26N6O2/c1-4-18-14(23)10-21-5-7-22(8-6-21)15(24)9-13-11(2)19-16(17)20-12(13)3/h4-10H2,1-3H3,(H,18,23)(H2,17,19,20)
• InChIKey: WFIVMBHRNRJZLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]piperazin-1-yl}-N-ethylacetamide
• IUPAC传统名: 2-{4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]piperazin-1-yl}-N-ethylacetamide
• 别名: 2-{4-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-1-piperazinyl}-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 15.305832
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.02533
• LogD (pH = 7.4): -1.4714959
• Log P: -1.460862
• 摩尔折射率: 93.0771 cm^3
• 极化性: 34.870594 Å^3
• 极化表面积: 104.45 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: 2
• Log P: 0.06
• LOG S: -3.0
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 5