2-{4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperazin-1-yl}-N-ethylacetamide

• ChemBase编号: 641566
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C19H26N6O/c1-4-20-18(26)13-24-9-11-25(12-10-24)19-21-8-7-17(23-19)16-6-5-14(2)22-15(16)3/h5-8H,4,9-13H2,1-3H3,(H,20,26)
• InChIKey: XEGTVIICMQLUHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperazin-1-yl}-N-ethylacetamide
• IUPAC传统名: 2-{4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperazin-1-yl}-N-ethylacetamide
• 别名: 2-{4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperazin-1-yl}-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 15.34787
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15363865
• LogD (pH = 7.4): 0.9816149
• Log P: 1.0133532
• 摩尔折射率: 102.4894 cm^3
• 极化性: 40.00021 Å^3
• 极化表面积: 74.25 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: 1
• Log P: 2.75
• LOG S: -4.13
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5