N-(1,1-dioxo-1λ6-thiolan-3-yl)-2-(4-methylpiperazin-1-yl)-6-(thiophen-2-yl)pyridine-3-carboxamide

• ChemBase编号: 724192
• 分子式: C19H24N4O3S2
• 平均质量: 420.54886
• 单一同位素质量: 420.12898265
• SMILES: c1(c(C(=O)NC2CS(=O)(=O)CC2)ccc(n1)c1sccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(ccc1C(=O)NC1CCS(=O)(=O)C1)c1cccs1
• InChI: InChI=1S/C19H24N4O3S2/c1-22-7-9-23(10-8-22)18-15(4-5-16(21-18)17-3-2-11-27-17)19(24)20-14-6-12-28(25,26)13-14/h2-5,11,14H,6-10,12-13H2,1H3,(H,20,24)
• InChIKey: YJQZAIDJZLWPPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-(4-methylpiperazin-1-yl)-6-(thiophen-2-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-(4-methylpiperazin-1-yl)-6-(thiophen-2-yl)pyridine-3-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-2-(4-methyl-1-piperazinyl)-6-(2-thienyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.241336
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.96756494
• LogD (pH = 7.4): 0.64637434
• Log P: 0.96981806
• 摩尔折射率: 110.8735 cm^3
• 极化性: 43.855072 Å^3
• 极化表面积: 82.61 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: 1.27
• LOG S: -3.93
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4