3-hydroxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyridine-2-carboxamide

• ChemBase编号: 726005
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)ncccc1O
• Canonical SMILES: CN(C(=O)c1ncccc1O)CCc1scnc1C
• InChI: InChI=1S/C13H15N3O2S/c1-9-11(19-8-15-9)5-7-16(2)13(18)12-10(17)4-3-6-14-12/h3-4,6,8,17H,5,7H2,1-2H3
• InChIKey: AGIFXEOOHFEYGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyridine-2-carboxamide
• IUPAC传统名: 3-hydroxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyridine-2-carboxamide
• 别名: 3-hydroxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.5261884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7172256
• LogD (pH = 7.4): 1.4862211
• Log P: 1.7215875
• 摩尔折射率: 73.4438 cm^3
• 极化性: 27.580662 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.15
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4