ethyl 4-[4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-amido]piperidine-1-carboxylate

• ChemBase编号: 760611
• 分子式: C16H21N7O4
• 平均质量: 375.38244
• 单一同位素质量: 375.16550219
• SMILES: c1(C(=O)NC2CCN(C(=O)OCC)CC2)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C16H21N7O4/c1-2-27-16(26)22-5-3-11(4-6-22)20-14(24)12-7-18-13(21-15(12)25)8-23-10-17-9-19-23/h7,9-11H,2-6,8H2,1H3,(H,20,24)(H,18,21,25)
• InChIKey: SNSSBUPJOKEZID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.780225
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.14008673
• LogD (pH = 7.4): 0.14012387
• Log P: 0.1403023
• 摩尔折射率: 107.2871 cm^3
• 极化性: 35.37118 Å^3
• 极化表面积: 135.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -0.89
• LOG S: -2.49
• 极化表面积: 135.36 Å^2
• 可自由旋转的化学键: 6