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

• ChemBase编号: 705329
• 分子式: C18H15N7O2
• 平均质量: 361.3574
• 单一同位素质量: 361.12872276
• SMILES: n1c(onc1CNc1nc(nc2c1CNC2)c1ccncc1)c1occc1
• Canonical SMILES: n1ccc(cc1)c1nc(NCc2noc(n2)c2ccco2)c2c(n1)CNC2
• InChI: InChI=1S/C18H15N7O2/c1-2-14(26-7-1)18-23-15(25-27-18)10-21-17-12-8-20-9-13(12)22-16(24-17)11-3-5-19-6-4-11/h1-7,20H,8-10H2,(H,21,22,24)
• InChIKey: QCKDHNKZVHLYEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-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: 15.796769
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.2165041
• LogD (pH = 7.4): 1.4709682
• Log P: 1.916552
• 摩尔折射率: 119.9961 cm^3
• 极化性: 37.250572 Å^3
• 极化表面积: 114.79 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: 8
• 质子供体: 2
• Log P: -0.55
• LOG S: -1.67
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 5