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

• ChemBase编号: 476021
• 分子式: C13H13N5O
• 平均质量: 255.27522
• 单一同位素质量: 255.11201006
• SMILES: c12c(ncn(c1=O)CCc1ncccc1)cn(n2)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)CCc1ccccn1
• InChI: InChI=1S/C13H13N5O/c1-17-8-11-12(16-17)13(19)18(9-15-11)7-5-10-4-2-3-6-14-10/h2-4,6,8-9H,5,7H2,1H3
• InChIKey: CNBLAYDXLQSDKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(pyridin-2-yl)ethyl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-[2-(pyridin-2-yl)ethyl]pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 2-methyl-6-[2-(2-pyridinyl)ethyl]-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): 0.5434794
• LogD (pH = 7.4): 0.58682966
• Log P: 0.58741355
• 摩尔折射率: 82.9604 cm^3
• 极化性: 25.96666 Å^3
• 极化表面积: 63.38 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: 4
• 质子供体: 0
• Log P: -0.86
• LOG S: -0.34
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3