1-(oxolan-2-ylmethyl)-4-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine

• ChemBase编号: 404131
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)N1CCN(CC2OCCC2)CC1
• Canonical SMILES: C1COC(C1)CN1CCN(CC1)c1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C20H26N6O/c1-2-16(27-11-1)14-25-7-9-26(10-8-25)20-17-12-22-13-18(17)23-19(24-20)15-3-5-21-6-4-15/h3-6,16,22H,1-2,7-14H2
• InChIKey: YPQYWSXBJIFDLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-2-ylmethyl)-4-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine
• IUPAC传统名: 1-(oxolan-2-ylmethyl)-4-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine
• 别名: 2-(4-pyridinyl)-4-[4-(tetrahydro-2-furanylmethyl)-1-piperazinyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4206686
• LogD (pH = 7.4): 0.83068997
• Log P: 1.5778576
• 摩尔折射率: 116.3038 cm^3
• 极化性: 40.862957 Å^3
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.57
• LOG S: -0.38
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 4