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

• ChemBase编号: 380935
• 分子式: C17H20N8
• 平均质量: 336.3943
• 单一同位素质量: 336.18109268
• SMILES: n1c(nc2c(c1NCCc1n(cnn1)CC)CNC2)c1cnccc1
• Canonical SMILES: CCn1cnnc1CCNc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C17H20N8/c1-2-25-11-21-24-15(25)5-7-20-17-13-9-19-10-14(13)22-16(23-17)12-4-3-6-18-8-12/h3-4,6,8,11,19H,2,5,7,9-10H2,1H3,(H,20,22,23)
• InChIKey: RQEXCNGJSOTZRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.274927
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9461591
• LogD (pH = 7.4): -0.25363162
• Log P: 0.18891479
• 摩尔折射率: 109.2195 cm^3
• 极化性: 36.26694 Å^3
• 极化表面积: 93.44 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: 6
• 质子供体: 2
• Log P: -0.89
• LOG S: -1.2
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 6