4-[(6-ethylpyrimidin-4-yl)amino]-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase编号: 617746
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: C1(=O)N(CC(C1)Nc1ncnc(c1)CC)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)Nc1ncnc(c1)CC
• InChI: InChI=1S/C13H20N4O2/c1-3-10-6-12(15-9-14-10)16-11-7-13(18)17(8-11)4-5-19-2/h6,9,11H,3-5,7-8H2,1-2H3,(H,14,15,16)
• InChIKey: QKZOSZCPKKVUSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-ethylpyrimidin-4-yl)amino]-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(6-ethylpyrimidin-4-yl)amino]-1-(2-methoxyethyl)pyrrolidin-2-one
• 别名: 4-[(6-ethylpyrimidin-4-yl)amino]-1-(2-methoxyethyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.509815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3672334
• LogD (pH = 7.4): 0.13306707
• Log P: 0.14554931
• 摩尔折射率: 73.5923 cm^3
• 极化性: 27.374325 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.49
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6