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

• ChemBase编号: 589614
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: c12c(ncn(c1=O)CCCOc1cnccc1)cn(n2)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)CCCOc1cccnc1
• InChI: InChI=1S/C14H15N5O2/c1-18-9-12-13(17-18)14(20)19(10-16-12)6-3-7-21-11-4-2-5-15-8-11/h2,4-5,8-10H,3,6-7H2,1H3
• InChIKey: WGRNCUNGQSCHQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[3-(pyridin-3-yloxy)propyl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-[3-(pyridin-3-yloxy)propyl]pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 2-methyl-6-[3-(3-pyridinyloxy)propyl]-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): 0.17860736
• LogD (pH = 7.4): 0.24749276
• Log P: 0.24846517
• 摩尔折射率: 89.5882 cm^3
• 极化性: 28.511976 Å^3
• 极化表面积: 72.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.27
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 5