2-ethyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 530751
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: C1(=O)N(CCNC(=O)c2cnc(nc2)CC)CCN1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C12H17N5O2/c1-2-10-15-7-9(8-16-10)11(18)13-3-5-17-6-4-14-12(17)19/h7-8H,2-6H2,1H3,(H,13,18)(H,14,19)
• InChIKey: NQEDOEDIJNNOED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.807103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6775468
• LogD (pH = 7.4): -0.67753583
• Log P: -0.6775341
• 摩尔折射率: 69.8434 cm^3
• 极化性: 25.88776 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: -0.66
• LOG S: -1.87
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5