ethyl 4-[4-hydroxy-2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 478064
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: c1(C(=O)N2CCN(C(=O)OCC)CC2)c(nc(nc1)c1ccncc1)O
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cnc(nc1O)c1ccncc1
• InChI: InChI=1S/C17H19N5O4/c1-2-26-17(25)22-9-7-21(8-10-22)16(24)13-11-19-14(20-15(13)23)12-3-5-18-6-4-12/h3-6,11H,2,7-10H2,1H3,(H,19,20,23)
• InChIKey: BDRAOSAALWNVNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-hydroxy-2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-hydroxy-2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-[(4-hydroxy-2-pyridin-4-ylpyrimidin-5-yl)carbonyl]piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 10.771296
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5059062
• LogD (pH = 7.4): 1.5073729
• Log P: 1.5075737
• 摩尔折射率: 103.8362 cm^3
• 极化性: 35.502277 Å^3
• 极化表面积: 108.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.43
• 极化表面积: 108.75 Å^2
• 可自由旋转的化学键: 4