N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 791137
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1c(c2c(nc1c1ccncc1)CNC2)NCc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)CNc1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C17H19N7O2/c1-25-7-4-14-22-15(26-24-14)10-20-17-12-8-19-9-13(12)21-16(23-17)11-2-5-18-6-3-11/h2-3,5-6,19H,4,7-10H2,1H3,(H,20,21,23)
• InChIKey: LBCSJEZASFSMNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.553039
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.1540743
• LogD (pH = 7.4): 0.533348
• Log P: 0.9788269
• 摩尔折射率: 108.0971 cm^3
• 极化性: 36.238224 Å^3
• 极化表面积: 110.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -1.52
• LOG S: -0.78
• 极化表面积: 110.88 Å^2
• 可自由旋转的化学键: 7