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

• ChemBase编号: 644199
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: C1(=O)N(CC(C1)Nc1nc(C2CCCC2)ccn1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)Nc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C16H24N4O/c1-2-9-20-11-13(10-15(20)21)18-16-17-8-7-14(19-16)12-5-3-4-6-12/h7-8,12-13H,2-6,9-11H2,1H3,(H,17,18,19)
• InChIKey: JWKLUFGTSWDOAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.446147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1118846
• LogD (pH = 7.4): 2.124419
• Log P: 2.1245813
• 摩尔折射率: 83.4282 cm^3
• 极化性: 31.452442 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.46
• LOG S: -3.4
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5