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

• ChemBase编号: 408405
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: n1c(nc2c(c1NCc1c(c3c(o1)cccc3)C)CNC2)c1cnccc1
• Canonical SMILES: Cc1c(CNc2nc(nc3c2CNC3)c2cccnc2)oc2c1cccc2
• InChI: InChI=1S/C21H19N5O/c1-13-15-6-2-3-7-18(15)27-19(13)12-24-21-16-10-23-11-17(16)25-20(26-21)14-5-4-8-22-9-14/h2-9,23H,10-12H2,1H3,(H,24,25,26)
• InChIKey: LLVNKIGWLLFCHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.563808
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0322579
• LogD (pH = 7.4): 2.7233913
• Log P: 3.1645477
• 摩尔折射率: 116.1366 cm^3
• 极化性: 41.132812 Å^3
• 极化表面积: 75.87 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: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -2.38
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4