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

• ChemBase编号: 598719
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c12c(ncn(c1=O)CC(N1CCOCC1)c1ccncc1)cn(n2)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)CC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C17H20N6O2/c1-21-10-14-16(20-21)17(24)23(12-19-14)11-15(13-2-4-18-5-3-13)22-6-8-25-9-7-22/h2-5,10,12,15H,6-9,11H2,1H3
• InChIKey: JDTSIKFKTCGRKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 2-methyl-6-[2-(4-morpholinyl)-2-(4-pyridinyl)ethyl]-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.15575491
• LogD (pH = 7.4): 0.123825185
• Log P: 0.12884007
• 摩尔折射率: 105.547 cm^3
• 极化性: 34.832123 Å^3
• 极化表面积: 75.85 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: 6
• 质子供体: 0
• Log P: -1.7
• LOG S: -0.24
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 4