2-methyl-6-(pyridin-2-ylmethyl)-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 596761
• 分子式: C12H11N5O
• 平均质量: 241.24864
• 单一同位素质量: 241.09636
• SMILES: c12c(ncn(c1=O)Cc1ncccc1)cn(n2)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)Cc1ccccn1
• InChI: InChI=1S/C12H11N5O/c1-16-7-10-11(15-16)12(18)17(8-14-10)6-9-4-2-3-5-13-9/h2-5,7-8H,6H2,1H3
• InChIKey: FJGVHMJKNXRAOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(pyridin-2-ylmethyl)-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-(pyridin-2-ylmethyl)pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 2-methyl-6-(2-pyridinylmethyl)-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3472892
• LogD (pH = 7.4): 0.3503615
• Log P: 0.35040084
• 摩尔折射率: 78.261 cm^3
• 极化性: 24.131857 Å^3
• 极化表面积: 63.38 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: 0
• Log P: -1.28
• LOG S: 0.12
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 2