1-ethyl-4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one

• ChemBase编号: 351270
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(nc(ncc1CC)C)NC1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)Nc1nc(C)ncc1CC
• InChI: InChI=1S/C13H20N4O/c1-4-10-7-14-9(3)15-13(10)16-11-6-12(18)17(5-2)8-11/h7,11H,4-6,8H2,1-3H3,(H,14,15,16)
• InChIKey: SZMCLAMPVNGLMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one
• 别名: 1-ethyl-4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.131018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5715875
• LogD (pH = 7.4): 1.2654504
• Log P: 1.2889463
• 摩尔折射率: 72.3456 cm^3
• 极化性: 26.583658 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.25
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4