4-[(4-cyclopentylpyrimidin-2-yl)amino]-1-ethylpyrrolidin-2-one

• ChemBase编号: 677649
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: C1(=O)N(CC(C1)Nc1nc(C2CCCC2)ccn1)CC
• Canonical SMILES: CCN1CC(CC1=O)Nc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C15H22N4O/c1-2-19-10-12(9-14(19)20)17-15-16-8-7-13(18-15)11-5-3-4-6-11/h7-8,11-12H,2-6,9-10H2,1H3,(H,16,17,18)
• InChIKey: MRIQJGAXYNVFNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopentylpyrimidin-2-yl)amino]-1-ethylpyrrolidin-2-one
• IUPAC传统名: 4-[(4-cyclopentylpyrimidin-2-yl)amino]-1-ethylpyrrolidin-2-one
• 别名: 4-[(4-cyclopentylpyrimidin-2-yl)amino]-1-ethylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.446154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5893623
• LogD (pH = 7.4): 1.6018966
• Log P: 1.602059
• 摩尔折射率: 78.9042 cm^3
• 极化性: 29.613756 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: 1.93
• LOG S: -2.85
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4