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

• ChemBase编号: 756280
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: n1c(nc2c(c1NCCn1c(ncc1)CC)CNC2)c1ccncc1
• Canonical SMILES: CCc1nccn1CCNc1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C18H21N7/c1-2-16-21-7-9-25(16)10-8-22-18-14-11-20-12-15(14)23-17(24-18)13-3-5-19-6-4-13/h3-7,9,20H,2,8,10-12H2,1H3,(H,22,23,24)
• InChIKey: QWFCNMKWGWLHSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.655773
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6929559
• LogD (pH = 7.4): 0.8725144
• Log P: 1.5193676
• 摩尔折射率: 108.7723 cm^3
• 极化性: 37.143944 Å^3
• 极化表面积: 80.55 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: 5
• 质子供体: 2
• Log P: -0.6
• LOG S: -1.44
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6