3-{2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}-1,3-oxazinan-2-one

• ChemBase编号: 387430
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: C1(=O)N(CCNc2nc(ncc2CC)C)CCCO1
• Canonical SMILES: CCc1cnc(nc1NCCN1CCCOC1=O)C
• InChI: InChI=1S/C13H20N4O2/c1-3-11-9-15-10(2)16-12(11)14-5-7-17-6-4-8-19-13(17)18/h9H,3-8H2,1-2H3,(H,14,15,16)
• InChIKey: RPDJVGMRSJRBDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}-1,3-oxazinan-2-one
• IUPAC传统名: 3-{2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}-1,3-oxazinan-2-one
• 别名: 3-{2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}-1,3-oxazinan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73550785
• LogD (pH = 7.4): 1.4533352
• Log P: 1.4785357
• 摩尔折射率: 74.3065 cm^3
• 极化性: 27.301758 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 2.53
• LOG S: -3.29
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5