N-[2-(pyridin-3-yloxy)propyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 417881
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1c(c2c(nc1c1ccncc1)CNC2)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNc1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C19H20N6O/c1-13(26-15-3-2-6-21-10-15)9-23-19-16-11-22-12-17(16)24-18(25-19)14-4-7-20-8-5-14/h2-8,10,13,22H,9,11-12H2,1H3,(H,23,24,25)
• InChIKey: DGIPXJQONQKAAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.956568
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6398028
• LogD (pH = 7.4): 1.1156461
• Log P: 1.5633771
• 摩尔折射率: 110.5783 cm^3
• 极化性: 38.426064 Å^3
• 极化表面积: 84.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.23
• LOG S: -2.24
• 极化表面积: 84.85 Å^2
• 可自由旋转的化学键: 6