3-{3-ethyl-1-methyl-7-oxo-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-6-yl}azepan-2-one

• ChemBase编号: 611302
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c12c(=O)n(cnc1c(nn2C)CC)C1C(=O)NCCCC1
• Canonical SMILES: CCc1nn(c2c1ncn(c2=O)C1CCCCNC1=O)C
• InChI: InChI=1S/C14H19N5O2/c1-3-9-11-12(18(2)17-9)14(21)19(8-16-11)10-6-4-5-7-15-13(10)20/h8,10H,3-7H2,1-2H3,(H,15,20)
• InChIKey: WBYNXBOETMKDCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-ethyl-1-methyl-7-oxo-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-6-yl}azepan-2-one
• IUPAC传统名: 3-{3-ethyl-1-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl}azepan-2-one
• 别名: 3-ethyl-1-methyl-6-(2-oxoazepan-3-yl)-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

理论计算性质

JChem

• Acid pKa: 13.637835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08522415
• LogD (pH = 7.4): 0.08522401
• Log P: 0.08522423
• 摩尔折射率: 90.4862 cm^3
• 极化性: 28.768606 Å^3
• 极化表面积: 79.59 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: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.67
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 2