6-cycloheptyl-3-ethyl-1-methyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 642618
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c12c(=O)n(cnc1c(nn2C)CC)C1CCCCCC1
• Canonical SMILES: CCc1nn(c2c1ncn(c2=O)C1CCCCCC1)C
• InChI: InChI=1S/C15H22N4O/c1-3-12-13-14(18(2)17-12)15(20)19(10-16-13)11-8-6-4-5-7-9-11/h10-11H,3-9H2,1-2H3
• InChIKey: BELTVBNJECSYEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cycloheptyl-3-ethyl-1-methyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 6-cycloheptyl-3-ethyl-1-methylpyrazolo[4,3-d]pyrimidin-7-one
• 别名: 6-cycloheptyl-3-ethyl-1-methyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3720238
• LogD (pH = 7.4): 2.3720243
• Log P: 2.3720243
• 摩尔折射率: 91.4106 cm^3
• 极化性: 29.3371 Å^3
• 极化表面积: 50.49 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: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.43
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 2