1-(3-{[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]amino}propyl)pyrrolidin-2-one

• ChemBase编号: 824668
• 分子式: C15H22FN5O
• 平均质量: 307.3664832
• 单一同位素质量: 307.18083857
• SMILES: n1c(c(cnc1NCCCN1C(=O)CCC1)F)N1CCCC1
• Canonical SMILES: O=C1CCCN1CCCNc1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C15H22FN5O/c16-12-11-18-15(19-14(12)21-7-1-2-8-21)17-6-4-10-20-9-3-5-13(20)22/h11H,1-10H2,(H,17,18,19)
• InChIKey: YAERGBFAWGRLMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]amino}propyl)pyrrolidin-2-one
• IUPAC传统名: 1-(3-{[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]amino}propyl)pyrrolidin-2-one
• 别名: 1-{3-[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]propyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 16.357426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8074607
• LogD (pH = 7.4): 0.982005
• Log P: 0.98480195
• 摩尔折射率: 85.4126 cm^3
• 极化性: 30.56009 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.36
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6