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

• ChemBase编号: 358194
• 分子式: C16H20N4O2S2
• 平均质量: 364.4856
• 单一同位素质量: 364.1027679
• SMILES: S1(=O)(=O)CC(C=C1)NC1CCN(c2c3c(nc(n2)C)scc3)CC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)NC2C=CS(=O)(=O)C2)c2c(n1)scc2
• InChI: InChI=1S/C16H20N4O2S2/c1-11-17-15(14-4-8-23-16(14)18-11)20-6-2-12(3-7-20)19-13-5-9-24(21,22)10-13/h4-5,8-9,12-13,19H,2-3,6-7,10H2,1H3
• InChIKey: DXJDLFMZIWZVHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-[(1-{2-methylthieno[2,3-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-(2-methylthieno[2,3-d]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): -1.080847
• LogD (pH = 7.4): 0.7661718
• Log P: 1.3912032
• 摩尔折射率: 95.999 cm^3
• 极化性: 37.55727 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: 0.59
• LOG S: -1.35
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3