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

• ChemBase编号: 817427
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: n1c(nc2c(c1NCCc1ccc(cc1)CC)CNC2)c1ccncc1
• Canonical SMILES: CCc1ccc(cc1)CCNc1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C21H23N5/c1-2-15-3-5-16(6-4-15)7-12-24-21-18-13-23-14-19(18)25-20(26-21)17-8-10-22-11-9-17/h3-6,8-11,23H,2,7,12-14H2,1H3,(H,24,25,26)
• InChIKey: BAESRILXIYEDME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.525316
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5726606
• LogD (pH = 7.4): 3.2609377
• Log P: 3.7081928
• 摩尔折射率: 116.774 cm^3
• 极化性: 40.36667 Å^3
• 极化表面积: 62.73 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: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -2.67
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6