6-{4-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperazin-1-yl}-9H-purine

• ChemBase编号: 413935
• 分子式: C19H23N7O3
• 平均质量: 397.43102
• 单一同位素质量: 397.18623763
• SMILES: c1(C(=O)N2CCN(c3c4c([nH]cn4)ncn3)CC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H23N7O3/c27-19(14-9-15(29-11-14)10-24-5-7-28-8-6-24)26-3-1-25(2-4-26)18-16-17(21-12-20-16)22-13-23-18/h9,11-13H,1-8,10H2,(H,20,21,22,23)
• InChIKey: NMIOXKNMXNRYJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperazin-1-yl}-9H-purine
• IUPAC传统名: 6-{4-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperazin-1-yl}-9H-purine
• 别名: 6-{4-[5-(4-morpholinylmethyl)-3-furoyl]-1-piperazinyl}-9H-purine

理论计算性质

JChem

• Acid pKa: 9.846166
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.32376292
• LogD (pH = 7.4): 0.09945803
• Log P: 0.117288396
• 摩尔折射率: 107.3274 cm^3
• 极化性: 40.03299 Å^3
• 极化表面积: 103.62 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: 7
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.98
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 4