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

• ChemBase编号: 418303
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c12c(N3CC(CN4C(=O)CCC4)CCC3)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCCC(C2)CN2CCCC2=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H28N6O/c1-3-6-16-21-18-15(11-20-23(18)2)19(22-16)25-10-4-7-14(13-25)12-24-9-5-8-17(24)26/h11,14H,3-10,12-13H2,1-2H3
• InChIKey: VIVCKHULYUEJGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.55
• LOG S: -2.27
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 113.8372 cm^3
• 极化性: 38.707813 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1458056
• LogD (pH = 7.4): 2.245102
• Log P: 2.2465281