1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-[(dimethylamino)methyl]pyrrolidin-3-ol

• ChemBase编号: 720653
• 分子式: C12H19N7O
• 平均质量: 277.32556
• 单一同位素质量: 277.16510826
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)c1nc(N)nc2c1cn[nH]2)C
• InChI: InChI=1S/C12H19N7O/c1-18(2)6-12(20)3-4-19(7-12)10-8-5-14-17-9(8)15-11(13)16-10/h5,20H,3-4,6-7H2,1-2H3,(H3,13,14,15,16,17)
• InChIKey: SIASDOMZRXROTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 1-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• 别名: 1-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-[(dimethylamino)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 5.600993
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.4802613
• LogD (pH = 7.4): -2.7569418
• Log P: -1.5186414
• 摩尔折射率: 78.8461 cm^3
• 极化性: 28.797382 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.55
• LOG S: -0.2
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 3