1-[2-(1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 785734
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c12c(nc(nc1N1CCC(CCN3C(=O)CCC3)CC1)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N2CCC(CC2)CCN2CCCC2=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H28N6O/c1-3-16-21-18-15(13-20-23(18)2)19(22-16)25-11-7-14(8-12-25)6-10-24-9-4-5-17(24)26/h13-14H,3-12H2,1-2H3
• InChIKey: NAUADJYYWQSKIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• 别名: 1-{2-[1-(6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-piperidinyl]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0191615
• LogD (pH = 7.4): 2.1266809
• Log P: 2.1282408
• 摩尔折射率: 114.013 cm^3
• 极化性: 38.707855 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.11
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5