5-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-(pyridin-4-yl)pyrimidin-4-ol

• ChemBase编号: 452490
• 分子式: C22H16N6O2
• 平均质量: 396.40144
• 单一同位素质量: 396.13347378
• SMILES: N1(C(=O)c2c(nc(nc2)c2ccncc2)O)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: Oc1nc(ncc1C(=O)N1Cc2c(C1)cnc(n2)c1ccccc1)c1ccncc1
• InChI: InChI=1S/C22H16N6O2/c29-21-17(11-25-20(27-21)15-6-8-23-9-7-15)22(30)28-12-16-10-24-19(26-18(16)13-28)14-4-2-1-3-5-14/h1-11H,12-13H2,(H,25,27,29)
• InChIKey: AUESHHFSWASEFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-(pyridin-4-yl)pyrimidin-4-ol
• IUPAC传统名: 5-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-(pyridin-4-yl)pyrimidin-4-ol
• 别名: 5-[(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-2-pyridin-4-ylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.763701
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.4807324
• LogD (pH = 7.4): 3.4822102
• Log P: 3.4824145
• 摩尔折射率: 131.8631 cm^3
• 极化性: 42.391487 Å^3
• 极化表面积: 104.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.74
• 极化表面积: 104.99 Å^2
• 可自由旋转的化学键: 3