N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2,6-dimethylpyridine-4-carboxamide

• ChemBase编号: 651590
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: C(=O)(N[C@@H]([C@H](CC)C)CO)c1cc(nc(c1)C)C
• Canonical SMILES: OC[C@H]([C@H](CC)C)NC(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C14H22N2O2/c1-5-9(2)13(8-17)16-14(18)12-6-10(3)15-11(4)7-12/h6-7,9,13,17H,5,8H2,1-4H3,(H,16,18)/t9-,13+/m0/s1
• InChIKey: KJZWFZXKVVCRRJ-TVQRCGJNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2,6-dimethylpyridine-4-carboxamide
• IUPAC传统名: N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-2,6-dimethylpyridine-4-carboxamide
• 别名: N-[(1S,2S)-1-(hydroxymethyl)-2-methylbutyl]-2,6-dimethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.395504
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0728028
• LogD (pH = 7.4): 1.1500845
• Log P: 1.151167
• 摩尔折射率: 71.3669 cm^3
• 极化性: 27.463049 Å^3
• 极化表面积: 62.22 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: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.56
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5