2-(ethylamino)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 735721
• 分子式: C12H17N5O3
• 平均质量: 279.29508
• 单一同位素质量: 279.13313943
• SMILES: C1(=O)N(CCNC(=O)c2cnc(nc2)NCC)CCO1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C12H17N5O3/c1-2-13-11-15-7-9(8-16-11)10(18)14-3-4-17-5-6-20-12(17)19/h7-8H,2-6H2,1H3,(H,14,18)(H,13,15,16)
• InChIKey: CTOKCXFPHOYPTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.702339
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.67436093
• LogD (pH = 7.4): -0.67427236
• Log P: -0.67427105
• 摩尔折射率: 73.5307 cm^3
• 极化性: 26.707092 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: -0.91
• LOG S: -1.77
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6