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

• ChemBase编号: 605244
• 分子式: C13H18N4O3
• 平均质量: 278.30702
• 单一同位素质量: 278.13789046
• SMILES: C1(=O)N(CCNC(=O)c2cnc(nc2)CC)CCCO1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCN1CCCOC1=O
• InChI: InChI=1S/C13H18N4O3/c1-2-11-15-8-10(9-16-11)12(18)14-4-6-17-5-3-7-20-13(17)19/h8-9H,2-7H2,1H3,(H,14,18)
• InChIKey: HXEMPADXHHIRLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.185208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.037718534
• LogD (pH = 7.4): 0.037730325
• Log P: 0.037731133
• 摩尔折射率: 72.759 cm^3
• 极化性: 27.294765 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.12
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5