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

• ChemBase编号: 542882
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: n1c(nc2c(c1NCCc1c[nH]c3c1cccc3)CNC2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nc(NCCc2c[nH]c3c2cccc3)c2c(n1)CNC2
• InChI: InChI=1S/C21H20N6/c1-2-6-18-16(5-1)14(11-25-18)7-9-24-21-17-12-23-13-19(17)26-20(27-21)15-4-3-8-22-10-15/h1-6,8,10-11,23,25H,7,9,12-13H2,(H,24,26,27)
• InChIKey: JJDCAQQEVOQIFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.160406
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.77299076
• LogD (pH = 7.4): 2.4647882
• Log P: 2.9073455
• 摩尔折射率: 118.2183 cm^3
• 极化性: 41.98831 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.42
• LOG S: -2.0
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5