N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 864957
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n1c(c2c(nc1c1ccncc1)CNC2)N(Cc1nc(on1)CC)C
• Canonical SMILES: CCc1onc(n1)CN(c1nc(nc2c1CNC2)c1ccncc1)C
• InChI: InChI=1S/C17H19N7O/c1-3-15-21-14(23-25-15)10-24(2)17-12-8-19-9-13(12)20-16(22-17)11-4-6-18-7-5-11/h4-7,19H,3,8-10H2,1-2H3
• InChIKey: LVVPDKAYEMCHQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.18562415
• LogD (pH = 7.4): 1.8710736
• Log P: 2.3123777
• 摩尔折射率: 105.806 cm^3
• 极化性: 35.524677 Å^3
• 极化表面积: 92.86 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: 7
• 质子供体: 1
• Log P: -0.26
• LOG S: -1.74
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 5