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

• ChemBase编号: 593782
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: c12c(ncn(c1=O)CC(Oc1cnccc1)C)cn(n2)C
• Canonical SMILES: CC(Cn1cnc2c(c1=O)nn(c2)C)Oc1cccnc1
• InChI: InChI=1S/C14H15N5O2/c1-10(21-11-4-3-5-15-6-11)7-19-9-16-12-8-18(2)17-13(12)14(19)20/h3-6,8-10H,7H2,1-2H3
• InChIKey: IVUBPNYUCBFGJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(pyridin-3-yloxy)propyl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-[2-(pyridin-3-yloxy)propyl]pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 2-methyl-6-[2-(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): 0.5372696
• LogD (pH = 7.4): 0.6041394
• Log P: 0.6050804
• 摩尔折射率: 89.1416 cm^3
• 极化性: 28.511778 Å^3
• 极化表面积: 72.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.35
• LOG S: -2.29
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 4