N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(morpholin-4-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide

• ChemBase编号: 418557
• 分子式: C23H23N5O2S
• 平均质量: 433.52602
• 单一同位素质量: 433.157246
• SMILES: c1(c(C(=O)NC(c2nc3c([nH]2)cccc3)C)ccc(n1)c1cscc1)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(nc1N1CCOCC1)c1cscc1)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C23H23N5O2S/c1-15(21-25-19-4-2-3-5-20(19)26-21)24-23(29)17-6-7-18(16-8-13-31-14-16)27-22(17)28-9-11-30-12-10-28/h2-8,13-15H,9-12H2,1H3,(H,24,29)(H,25,26)
• InChIKey: PGGDJFQVFDEHPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(morpholin-4-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(morpholin-4-yl)-6-(thiophen-3-yl)pyridine-3-carboxamide
• 别名: N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(4-morpholinyl)-6-(3-thienyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 11.401754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6463768
• LogD (pH = 7.4): 3.7781365
• Log P: 3.7800703
• 摩尔折射率: 120.9068 cm^3
• 极化性: 47.93246 Å^3
• 极化表面积: 83.14 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: 4
• 质子供体: 2
• Log P: 4.35
• LOG S: -6.57
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5