2-methyl-6-[1-(pyridin-3-yl)propan-2-yl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 639998
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c12c(=O)n(cnc1cn(n2)C)C(Cc1cnccc1)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)C(Cc1cccnc1)C
• InChI: InChI=1S/C14H15N5O/c1-10(6-11-4-3-5-15-7-11)19-9-16-12-8-18(2)17-13(12)14(19)20/h3-5,7-10H,6H2,1-2H3
• InChIKey: VVEQYLYCNZAZPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(pyridin-3-yl)propan-2-yl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-[1-(pyridin-3-yl)propan-2-yl]pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 2-methyl-6-[1-methyl-2-(3-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): 0.8836454
• LogD (pH = 7.4): 0.9728657
• Log P: 0.97416514
• 摩尔折射率: 87.957 cm^3
• 极化性: 27.800915 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: -0.51
• LOG S: -0.74
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3