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

• ChemBase编号: 509029
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: S1(=O)(=O)CC(C=C1)NC1CCN(c2nc(nc(c2)C)CCC)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H26N4O2S/c1-3-4-16-18-13(2)11-17(20-16)21-8-5-14(6-9-21)19-15-7-10-24(22,23)12-15/h7,10-11,14-15,19H,3-6,8-9,12H2,1-2H3
• InChIKey: CVEGMFWESHOYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]amino}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{[1-(6-methyl-2-propylpyrimidin-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-(6-methyl-2-propylpyrimidin-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): -2.2144196
• LogD (pH = 7.4): 0.7262428
• Log P: 1.447939
• 摩尔折射率: 96.5257 cm^3
• 极化性: 37.47146 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.5
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5