4-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 649277
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c12c(N3CC(Cn4nccc4)OCCC3)nc(nc1n(nc2)C)C
• Canonical SMILES: Cc1nc(N2CCCOC(C2)Cn2cccn2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H21N7O/c1-12-19-15-14(9-18-21(15)2)16(20-12)22-6-4-8-24-13(10-22)11-23-7-3-5-17-23/h3,5,7,9,13H,4,6,8,10-11H2,1-2H3
• InChIKey: NWIUEWCCCSQRGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 1,6-dimethyl-4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0074984
• LogD (pH = 7.4): 1.1518629
• Log P: 1.1540555
• 摩尔折射率: 113.875 cm^3
• 极化性: 34.20901 Å^3
• 极化表面积: 73.89 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: 0
• Log P: -0.78
• LOG S: -3.09
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 3