3-{[1-(9H-purin-6-yl)piperidin-4-yl]amino}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 546763
• 分子式: C14H18N6O2S
• 平均质量: 334.39672
• 单一同位素质量: 334.12119485
• SMILES: S1(=O)(=O)CC(C=C1)NC1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: O=S1(=O)C=CC(C1)NC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C14H18N6O2S/c21-23(22)6-3-11(7-23)19-10-1-4-20(5-2-10)14-12-13(16-8-15-12)17-9-18-14/h3,6,8-11,19H,1-2,4-5,7H2,(H,15,16,17,18)
• InChIKey: TYNRDZIDKUXOKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(9H-purin-6-yl)piperidin-4-yl]amino}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{[1-(9H-purin-6-yl)piperidin-4-yl]amino}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-1-(9H-purin-6-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.845501
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.3146908
• LogD (pH = 7.4): -1.4821308
• Log P: -0.94175607
• 摩尔折射率: 86.945 cm^3
• 极化性: 33.95448 Å^3
• 极化表面积: 103.87 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: 2
• Log P: -0.08
• LOG S: -1.87
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 3