ethyl 4-[2-(ethylamino)pyrimidine-5-amido]piperidine-1-carboxylate

• ChemBase编号: 496827
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: N1(C(=O)OCC)CCC(NC(=O)c2cnc(nc2)NCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cnc(nc1)NCC
• InChI: InChI=1S/C15H23N5O3/c1-3-16-14-17-9-11(10-18-14)13(21)19-12-5-7-20(8-6-12)15(22)23-4-2/h9-10,12H,3-8H2,1-2H3,(H,19,21)(H,16,17,18)
• InChIKey: BKUOOGUTLCMHNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(ethylamino)pyrimidine-5-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(ethylamino)pyrimidine-5-amido]piperidine-1-carboxylate
• 别名: ethyl 4-({[2-(ethylamino)-5-pyrimidinyl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.82099
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13786621
• LogD (pH = 7.4): -0.1377778
• Log P: -0.13777652
• 摩尔折射率: 87.6803 cm^3
• 极化性: 32.184124 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 0.02
• LOG S: -2.87
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6