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

• ChemBase编号: 763686
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n1c(c2c(nc1c1ccncc1)CNC2)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNc1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C18H19N5OS/c1-24-15(16-3-2-8-25-16)11-21-18-13-9-20-10-14(13)22-17(23-18)12-4-6-19-7-5-12/h2-8,15,20H,9-11H2,1H3,(H,21,22,23)
• InChIKey: JIHZLMXFLWTSDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.655983
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.23187302
• LogD (pH = 7.4): 1.9198836
• Log P: 2.3665893
• 摩尔折射率: 109.9804 cm^3
• 极化性: 37.987366 Å^3
• 极化表面积: 71.96 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: 0.52
• LOG S: -1.21
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 6