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

• ChemBase编号: 325829
• 分子式: C17H20N8
• 平均质量: 336.3943
• 单一同位素质量: 336.18109268
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(Nc1nc(nc2c1CNC2)c1ccncc1)C
• InChI: InChI=1S/C17H20N8/c1-3-25-17(20-10-21-25)11(2)22-16-13-8-19-9-14(13)23-15(24-16)12-4-6-18-7-5-12/h4-7,10-11,19H,3,8-9H2,1-2H3,(H,22,23,24)
• InChIKey: YPJJFUUAXLNYPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-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: 15.550753
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9610296
• LogD (pH = 7.4): 0.7262118
• Log P: 1.1712191
• 摩尔折射率: 119.0238 cm^3
• 极化性: 36.331833 Å^3
• 极化表面积: 93.44 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: 6
• 质子供体: 2
• Log P: -1.03
• LOG S: -1.07
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 5