1-(5-cyano-4,6-dimethylpyridin-2-yl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 465872
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(nc(c(c(c1)C)C#N)C)N1CC(C(=O)O)CNCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1C)N1CCNCC(C1)C(=O)O
• InChI: InChI=1S/C14H18N4O2/c1-9-5-13(17-10(2)12(9)6-15)18-4-3-16-7-11(8-18)14(19)20/h5,11,16H,3-4,7-8H2,1-2H3,(H,19,20)
• InChIKey: CVRJZGJQNUTVJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyano-4,6-dimethylpyridin-2-yl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(5-cyano-4,6-dimethylpyridin-2-yl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(5-cyano-4,6-dimethylpyridin-2-yl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1211004
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3827181
• LogD (pH = 7.4): -1.3839902
• Log P: -1.3816772
• 摩尔折射率: 75.5938 cm^3
• 极化性: 28.315887 Å^3
• 极化表面积: 89.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.96
• LOG S: -4.36
• 极化表面积: 89.25 Å^2
• 可自由旋转的化学键: 2