1-[2-(1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 698205
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n12c(nc(cc1N1CCC(CCN3C(=O)CCC3)CC1)C)cc(n2)C
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)c1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C19H27N5O/c1-14-13-18(24-17(20-14)12-15(2)21-24)22-9-5-16(6-10-22)7-11-23-8-3-4-19(23)25/h12-13,16H,3-11H2,1-2H3
• InChIKey: DGQURITWUPENFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• 别名: 1-{2-[1-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4205859
• LogD (pH = 7.4): 1.4209621
• Log P: 1.420967
• 摩尔折射率: 108.7521 cm^3
• 极化性: 37.05959 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 1.84
• LOG S: -3.26
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4