N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(thiomorpholin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 456278
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N2CCSCC2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCSCC1)Cc1nccn1C
• InChI: InChI=1S/C17H23N5OS/c1-3-21(13-16-18-6-7-20(16)2)17(23)14-4-5-15(19-12-14)22-8-10-24-11-9-22/h4-7,12H,3,8-11,13H2,1-2H3
• InChIKey: OUSZSVQWTQFZND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.74423695
• LogD (pH = 7.4): 1.3580445
• Log P: 1.3768796
• 摩尔折射率: 99.4148 cm^3
• 极化性: 36.80206 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.43
• LOG S: -4.12
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4