2-methyl-6-[2-(morpholin-4-yl)ethyl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 694010
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: c12c(ncn(c1=O)CCN1CCOCC1)cn(n2)C
• Canonical SMILES: O=c1n(CCN2CCOCC2)cnc2c1nn(c2)C
• InChI: InChI=1S/C12H17N5O2/c1-15-8-10-11(14-15)12(18)17(9-13-10)3-2-16-4-6-19-7-5-16/h8-9H,2-7H2,1H3
• InChIKey: DPQFDRIGKRDAIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(morpholin-4-yl)ethyl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-[2-(morpholin-4-yl)ethyl]pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 2-methyl-6-[2-(4-morpholinyl)ethyl]-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8113358
• LogD (pH = 7.4): -0.44512394
• Log P: -0.4377277
• 摩尔折射率: 83.4211 cm^3
• 极化性: 26.170296 Å^3
• 极化表面积: 62.96 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: -1.8
• LOG S: -0.89
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 3