3-[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 711786
• 分子式: C15H18N4O2S2
• 平均质量: 350.45902
• 单一同位素质量: 350.08711784
• SMILES: S1(=O)(=O)CC(C=C1)NC1CCN(c2c3sccc3ncn2)CC1
• Canonical SMILES: O=S1(=O)C=CC(C1)NC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C15H18N4O2S2/c20-23(21)8-4-12(9-23)18-11-1-5-19(6-2-11)15-14-13(3-7-22-14)16-10-17-15/h3-4,7-8,10-12,18H,1-2,5-6,9H2
• InChIKey: MKDIRLPWNJDSFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-[(1-{thieno[3,2-d]pyrimidin-4-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-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.861946
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6020879
• LogD (pH = 7.4): 0.13075638
• Log P: 0.75411856
• 摩尔折射率: 91.05 cm^3
• 极化性: 36.441135 Å^3
• 极化表面积: 75.19 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.79
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3