methyl 4-[4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 389807
• 分子式: C16H17N5O4
• 平均质量: 343.33728
• 单一同位素质量: 343.12805405
• SMILES: c1(C(=O)N2CCN(C(=O)OC)CC2)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C16H17N5O4/c1-25-16(24)21-7-5-20(6-8-21)15(23)12-10-18-13(19-14(12)22)11-3-2-4-17-9-11/h2-4,9-10H,5-8H2,1H3,(H,18,19,22)
• InChIKey: DFKDHDDYDFSMAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-[4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperazine-1-carboxylate
• 别名: methyl 4-[(4-hydroxy-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 10.740802
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1498133
• LogD (pH = 7.4): 1.1574943
• Log P: 1.1577896
• 摩尔折射率: 99.0876 cm^3
• 极化性: 33.6744 Å^3
• 极化表面积: 108.75 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: 7
• 质子供体: 1
• Log P: -1.14
• LOG S: -2.04
• 极化表面积: 108.75 Å^2
• 可自由旋转的化学键: 3