ethyl 4-(2,4-dimethylpyrimidine-5-amido)piperidine-1-carboxylate

• ChemBase编号: 642693
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(C(=O)NC2CCN(C(=O)OCC)CC2)c(nc(nc1)C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C15H22N4O3/c1-4-22-15(21)19-7-5-12(6-8-19)18-14(20)13-9-16-11(3)17-10(13)2/h9,12H,4-8H2,1-3H3,(H,18,20)
• InChIKey: XPVVHIROJXJQRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2,4-dimethylpyrimidine-5-amido)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(2,4-dimethylpyrimidine-5-amido)piperidine-1-carboxylate
• 别名: ethyl 4-{[(2,4-dimethylpyrimidin-5-yl)carbonyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.718008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.072779246
• LogD (pH = 7.4): 0.07303556
• Log P: 0.073039025
• 摩尔折射率: 82.0078 cm^3
• 极化性: 30.877405 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.13
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4