N-[2-(1H-imidazol-1-yl)ethyl]-2-(morpholin-4-yl)-6-phenylpyridine-3-carboxamide

• ChemBase编号: 406152
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(C(=O)NCCn2cncc2)ccc(n1)c1ccccc1)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(nc1N1CCOCC1)c1ccccc1)NCCn1cncc1
• InChI: InChI=1S/C21H23N5O2/c27-21(23-9-11-25-10-8-22-16-25)18-6-7-19(17-4-2-1-3-5-17)24-20(18)26-12-14-28-15-13-26/h1-8,10,16H,9,11-15H2,(H,23,27)
• InChIKey: DZCQADVFCUBHNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-2-(morpholin-4-yl)-6-phenylpyridine-3-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-2-(morpholin-4-yl)-6-phenylpyridine-3-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-2-(4-morpholinyl)-6-phenylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.305319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.676349
• LogD (pH = 7.4): 2.1858983
• Log P: 2.2538934
• 摩尔折射率: 108.3975 cm^3
• 极化性: 41.771698 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -5.05
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6