3-[1-(2,6-dimethylpyridin-4-yl)-N-methylformamido]-N-methylbutanamide

• ChemBase编号: 832201
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: C(=O)(c1cc(nc(c1)C)C)N(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1cc(C)nc(c1)C)C)C
• InChI: InChI=1S/C14H21N3O2/c1-9-6-12(7-10(2)16-9)14(19)17(5)11(3)8-13(18)15-4/h6-7,11H,8H2,1-5H3,(H,15,18)
• InChIKey: KKSMGZPURNWCPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,6-dimethylpyridin-4-yl)-N-methylformamido]-N-methylbutanamide
• IUPAC传统名: 3-[1-(2,6-dimethylpyridin-4-yl)-N-methylformamido]-N-methylbutanamide
• 别名: N,2,6-trimethyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 15.622075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20858456
• LogD (pH = 7.4): -0.13639408
• Log P: -0.13538933
• 摩尔折射率: 73.8776 cm^3
• 极化性: 28.062868 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: -0.52
• LOG S: -1.99
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4