N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-methoxypyridine-4-carboxamide

• ChemBase编号: 851032
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: n1c(sc(c1C)C)CCNC(=O)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C14H17N3O2S/c1-9-10(2)20-13(17-9)5-7-16-14(18)11-4-6-15-12(8-11)19-3/h4,6,8H,5,7H2,1-3H3,(H,16,18)
• InChIKey: LQQCKGVZBWAEQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-methoxypyridine-4-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-methoxypyridine-4-carboxamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-methoxyisonicotinamide

理论计算性质

JChem

• Acid pKa: 13.807183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7361547
• LogD (pH = 7.4): 1.7373369
• Log P: 1.7373521
• 摩尔折射率: 78.1481 cm^3
• 极化性: 29.399864 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 2.03
• LOG S: -3.06
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5