ethyl 4-[4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-amido]piperidine-1-carboxylate

• ChemBase编号: 848241
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: n1c(c(C(=O)NC2CCN(C(=O)OCC)CC2)cnc1c1sccc1)O
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cnc(nc1O)c1cccs1
• InChI: InChI=1S/C17H20N4O4S/c1-2-25-17(24)21-7-5-11(6-8-21)19-15(22)12-10-18-14(20-16(12)23)13-4-3-9-26-13/h3-4,9-11H,2,5-8H2,1H3,(H,19,22)(H,18,20,23)
• InChIKey: FKVBRIDBMXVOGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-hydroxy-2-(thiophen-2-yl)pyrimidine-5-amido]piperidine-1-carboxylate
• 别名: ethyl 4-({[4-hydroxy-2-(2-thienyl)pyrimidin-5-yl]carbonyl}amino)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 10.676338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.352203
• LogD (pH = 7.4): 2.3519828
• Log P: 2.352206
• 摩尔折射率: 107.3873 cm^3
• 极化性: 36.938484 Å^3
• 极化表面积: 104.65 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: 6
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.25
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 5