1-ethyl-4-{[(5-ethylpyrimidin-2-yl)(methyl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 721120
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(ncc(cn1)CC)N(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCc1cnc(nc1)N(CC1CN(C(=O)C1)CC)C
• InChI: InChI=1S/C14H22N4O/c1-4-11-7-15-14(16-8-11)17(3)9-12-6-13(19)18(5-2)10-12/h7-8,12H,4-6,9-10H2,1-3H3
• InChIKey: LNPCTVCVUHQCKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2824209
• LogD (pH = 7.4): 1.28384
• Log P: 1.2838581
• 摩尔折射率: 76.6825 cm^3
• 极化性: 28.500265 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.82
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5