ethyl 4-[4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-amido]piperidine-1-carboxylate

• ChemBase编号: 600857
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: n1c(c(C(=O)NC2CCN(C(=O)OCC)CC2)cnc1c1cnccc1)O
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C18H21N5O4/c1-2-27-18(26)23-8-5-13(6-9-23)21-16(24)14-11-20-15(22-17(14)25)12-4-3-7-19-10-12/h3-4,7,10-11,13H,2,5-6,8-9H2,1H3,(H,21,24)(H,20,22,25)
• InChIKey: RVGIADSONBIUMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-amido]piperidine-1-carboxylate
• 别名: ethyl 4-{[(4-hydroxy-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 10.751441
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4708261
• LogD (pH = 7.4): 1.4785177
• Log P: 1.4788082
• 摩尔折射率: 108.3405 cm^3
• 极化性: 37.33481 Å^3
• 极化表面积: 117.54 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: 7
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.64
• 极化表面积: 117.54 Å^2
• 可自由旋转的化学键: 5