1-(4-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-6-hydroxy-1,4-diazepan-1-yl)propan-1-one

• ChemBase编号: 849496
• 分子式: C13H19N7O2
• 平均质量: 305.33566
• 单一同位素质量: 305.16002288
• SMILES: c1(nc(nc2c1cn[nH]2)N)N1CC(CN(C(=O)CC)CC1)O
• Canonical SMILES: CCC(=O)N1CCN(CC(C1)O)c1nc(N)nc2c1cn[nH]2
• InChI: InChI=1S/C13H19N7O2/c1-2-10(22)19-3-4-20(7-8(21)6-19)12-9-5-15-18-11(9)16-13(14)17-12/h5,8,21H,2-4,6-7H2,1H3,(H3,14,15,16,17,18)
• InChIKey: JVIYZIUAUZKCFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-6-hydroxy-1,4-diazepan-1-yl)propan-1-one
• IUPAC传统名: 1-(4-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-6-hydroxy-1,4-diazepan-1-yl)propan-1-one
• 别名: 1-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-propionyl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 5.5955496
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.448869
• LogD (pH = 7.4): -1.1270415
• Log P: -0.56316435
• 摩尔折射率: 82.9892 cm^3
• 极化性: 30.369825 Å^3
• 极化表面积: 124.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.56
• LOG S: -1.41
• 极化表面积: 124.26 Å^2
• 可自由旋转的化学键: 2