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

• ChemBase编号: 705797
• 分子式: C14H20N4O2S2
• 平均质量: 340.4642
• 单一同位素质量: 340.1027679
• SMILES: S1(=O)(=O)CC(C=C1)NC1CCN(c2nc(ncc2)SC)CC1
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H20N4O2S2/c1-21-14-15-6-2-13(17-14)18-7-3-11(4-8-18)16-12-5-9-22(19,20)10-12/h2,5-6,9,11-12,16H,3-4,7-8,10H2,1H3
• InChIKey: RKJJFPWRNWOVDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-({1-[2-(methylsulfanyl)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-[2-(methylthio)pyrimidin-4-yl]piperidin-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): -1.8606787
• LogD (pH = 7.4): 0.17007929
• Log P: 0.79924655
• 摩尔折射率: 90.7868 cm^3
• 极化性: 35.193455 Å^3
• 极化表面积: 75.19 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: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.02
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4