5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol

• ChemBase编号: 479550
• 分子式: C17H16N6O2S
• 平均质量: 368.41294
• 单一同位素质量: 368.10554478
• SMILES: c1(C(=O)N2CCN(c3nccnc3)CC2)c(nc(nc1)c1sccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C17H16N6O2S/c24-16-12(10-20-15(21-16)13-2-1-9-26-13)17(25)23-7-5-22(6-8-23)14-11-18-3-4-19-14/h1-4,9-11H,5-8H2,(H,20,21,24)
• InChIKey: JHTJGZVAKMLLMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol
• 别名: 5-[(4-pyrazin-2-ylpiperazin-1-yl)carbonyl]-2-(2-thienyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.665866
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.265799
• LogD (pH = 7.4): 2.2656808
• Log P: 2.2659109
• 摩尔折射率: 108.7378 cm^3
• 极化性: 36.574177 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.15
• LOG S: -3.07
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 3