5-(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 567870
• 分子式: C16H21N3O3S2
• 平均质量: 367.48624
• 单一同位素质量: 367.10243355
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C(=O)C1NC(=O)C(SC1)(C)C)C2
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C16H21N3O3S2/c1-16(2)15(22)18-10(8-23-16)14(21)19-5-4-11-9(7-19)6-12(24-11)13(20)17-3/h6,10H,4-5,7-8H2,1-3H3,(H,17,20)(H,18,22)
• InChIKey: QPSRZXSCBABEBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)-N-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[(6,6-dimethyl-5-oxothiomorpholin-3-yl)carbonyl]-N-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.558943
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.59162664
• LogD (pH = 7.4): 0.59136325
• Log P: 0.59163004
• 摩尔折射率: 95.4114 cm^3
• 极化性: 36.205177 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.94
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2