N-ethyl-N-(4-hydroxybutyl)-5,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 506679
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: c1(C(=O)N(CC)CCCCO)cc(c(nc1)C)C
• Canonical SMILES: OCCCCN(C(=O)c1cnc(c(c1)C)C)CC
• InChI: InChI=1S/C14H22N2O2/c1-4-16(7-5-6-8-17)14(18)13-9-11(2)12(3)15-10-13/h9-10,17H,4-8H2,1-3H3
• InChIKey: OISIUOYAENFDGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(4-hydroxybutyl)-5,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-(4-hydroxybutyl)-5,6-dimethylpyridine-3-carboxamide
• 别名: N-ethyl-N-(4-hydroxybutyl)-5,6-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8670228
• LogD (pH = 7.4): 0.9413438
• Log P: 0.94238573
• 摩尔折射率: 72.9565 cm^3
• 极化性: 27.462938 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.55
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6