6-(4-methoxyphenyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(thiomorpholin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 694485
• 分子式: C23H26N4O2S2
• 平均质量: 454.60814
• 单一同位素质量: 454.14971809
• SMILES: c1(c(C(=O)NC(c2nc(sc2)C)C)ccc(n1)c1ccc(cc1)OC)N1CCSCC1
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(n1)N1CCSCC1)C(=O)NC(c1csc(n1)C)C
• InChI: InChI=1S/C23H26N4O2S2/c1-15(21-14-31-16(2)25-21)24-23(28)19-8-9-20(17-4-6-18(29-3)7-5-17)26-22(19)27-10-12-30-13-11-27/h4-9,14-15H,10-13H2,1-3H3,(H,24,28)
• InChIKey: PHCZFOIATOVJOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxyphenyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(thiomorpholin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: 6-(4-methoxyphenyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(thiomorpholin-4-yl)pyridine-3-carboxamide
• 别名: 6-(4-methoxyphenyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(4-thiomorpholinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.247319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8633118
• LogD (pH = 7.4): 3.92468
• Log P: 3.9255211
• 摩尔折射率: 127.4392 cm^3
• 极化性: 49.372868 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.09
• LOG S: -7.1
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5