2-(4-{4-[(2,3-dihydroxypropyl)(methyl)amino]pyrimidin-2-yl}piperazin-1-yl)-N-ethylacetamide

• ChemBase编号: 768106
• 分子式: C16H28N6O3
• 平均质量: 352.43192
• 单一同位素质量: 352.22228879
• SMILES: n1c(N2CCN(CC(=O)NCC)CC2)nccc1N(CC(O)CO)C
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)c1nccc(n1)N(CC(CO)O)C
• InChI: InChI=1S/C16H28N6O3/c1-3-17-15(25)11-21-6-8-22(9-7-21)16-18-5-4-14(19-16)20(2)10-13(24)12-23/h4-5,13,23-24H,3,6-12H2,1-2H3,(H,17,25)
• InChIKey: ZUGZVLBFSOXXEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[(2,3-dihydroxypropyl)(methyl)amino]pyrimidin-2-yl}piperazin-1-yl)-N-ethylacetamide
• IUPAC传统名: 2-(4-{4-[(2,3-dihydroxypropyl)(methyl)amino]pyrimidin-2-yl}piperazin-1-yl)-N-ethylacetamide
• 别名: 2-(4-{4-[(2,3-dihydroxypropyl)(methyl)amino]-2-pyrimidinyl}-1-piperazinyl)-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 13.945655
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.8609754
• LogD (pH = 7.4): -0.7198171
• Log P: -0.6827259
• 摩尔折射率: 97.696 cm^3
• 极化性: 36.217926 Å^3
• 极化表面积: 105.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.55
• LOG S: -2.24
• 极化表面积: 105.06 Å^2
• 可自由旋转的化学键: 8