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

• ChemBase编号: 821935
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: N1(C(=O)c2c(ccc(c2)C)C)Cc2c(nc(nc2c2cnccc2)N)C1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1Cc2c(C1)c(nc(n2)N)c1cccnc1)C
• InChI: InChI=1S/C20H19N5O/c1-12-5-6-13(2)15(8-12)19(26)25-10-16-17(11-25)23-20(21)24-18(16)14-4-3-7-22-9-14/h3-9H,10-11H2,1-2H3,(H2,21,23,24)
• InChIKey: YORXWZFSSRHZSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.305672
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.575983
• LogD (pH = 7.4): 2.596734
• Log P: 2.5970063
• 摩尔折射率: 101.5752 cm^3
• 极化性: 38.64118 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.5
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 2