2-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 735254
• 分子式: C14H19N7O
• 平均质量: 301.34696
• 单一同位素质量: 301.16510826
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: Nc1nc(N2CCC3(C2)CCCN(C3=O)C)c2c(n1)[nH]nc2
• InChI: InChI=1S/C14H19N7O/c1-20-5-2-3-14(12(20)22)4-6-21(8-14)11-9-7-16-19-10(9)17-13(15)18-11/h7H,2-6,8H2,1H3,(H3,15,16,17,18,19)
• InChIKey: YJDOZPMGEMXOFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 5.6133733
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6600302
• LogD (pH = 7.4): -0.32969022
• Log P: 0.24452989
• 摩尔折射率: 84.6914 cm^3
• 极化性: 30.826677 Å^3
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.33
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 1