N-[2-(diethylamino)ethyl]-N-ethyl-2-(thiomorpholin-4-yl)-6-(thiophen-2-yl)pyridine-3-carboxamide

• ChemBase编号: 337495
• 分子式: C22H32N4OS2
• 平均质量: 432.64568
• 单一同位素质量: 432.20175366
• SMILES: c1(c(C(=O)N(CCN(CC)CC)CC)ccc(n1)c1sccc1)N1CCSCC1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1N1CCSCC1)c1cccs1)CCN(CC)CC
• InChI: InChI=1S/C22H32N4OS2/c1-4-24(5-2)11-12-25(6-3)22(27)18-9-10-19(20-8-7-15-29-20)23-21(18)26-13-16-28-17-14-26/h7-10,15H,4-6,11-14,16-17H2,1-3H3
• InChIKey: IGMDPTQTBFTUTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-ethyl-2-(thiomorpholin-4-yl)-6-(thiophen-2-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-ethyl-2-(thiomorpholin-4-yl)-6-(thiophen-2-yl)pyridine-3-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-N-ethyl-6-(2-thienyl)-2-(4-thiomorpholinyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8052426
• LogD (pH = 7.4): 2.396759
• Log P: 4.016518
• 摩尔折射率: 126.7941 cm^3
• 极化性: 48.98024 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.5
• LOG S: -4.48
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5