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

• ChemBase编号: 851235
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: n1c(c2c(nc1c1cnccc1)CNC2)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN(c1nc(nc2c1CNC2)c1cccnc1)CCn1ccc2c1cccc2
• InChI: InChI=1S/C22H22N6/c1-27(11-12-28-10-8-16-5-2-3-7-20(16)28)22-18-14-24-15-19(18)25-21(26-22)17-6-4-9-23-13-17/h2-10,13,24H,11-12,14-15H2,1H3
• InChIKey: LDQCWUNSGAFEHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4555944
• LogD (pH = 7.4): 3.1452503
• Log P: 3.583311
• 摩尔折射率: 122.0712 cm^3
• 极化性: 43.83221 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 2.36
• LOG S: -2.91
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5