2-{4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}-N-phenylacetamide

• ChemBase编号: 487471
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1c(N2CCN(CC(=O)Nc3ccccc3)CC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCN(CC1)CC(=O)Nc1ccccc1
• InChI: InChI=1S/C20H26N6O2/c27-17-7-9-26(14-17)18-6-8-21-20(23-18)25-12-10-24(11-13-25)15-19(28)22-16-4-2-1-3-5-16/h1-6,8,17,27H,7,9-15H2,(H,22,28)
• InChIKey: QSQIAOFIORFZOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}-N-phenylacetamide
• IUPAC传统名: 2-{4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}-N-phenylacetamide
• 别名: 2-{4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.481103
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.52183753
• LogD (pH = 7.4): 1.525939
• Log P: 1.5565714
• 摩尔折射率: 111.1099 cm^3
• 极化性: 40.720753 Å^3
• 极化表面积: 84.83 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: 0.91
• LOG S: -2.77
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5