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

• ChemBase编号: 371362
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1c(c2c(nc1c1cnccc1)CNC2)N1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(nc2c1CNC2)c1cccnc1)C1CCCO1
• InChI: InChI=1S/C20H24N6O2/c27-20(17-4-2-10-28-17)26-8-6-25(7-9-26)19-15-12-22-13-16(15)23-18(24-19)14-3-1-5-21-11-14/h1,3,5,11,17,22H,2,4,6-10,12-13H2
• InChIKey: ZQRCUMPANSWZPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.929214
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.231832
• LogD (pH = 7.4): 0.45734513
• Log P: 0.89443195
• 摩尔折射率: 116.06 cm^3
• 极化性: 40.554478 Å^3
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.58
• LOG S: -1.93
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 3