2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 406498
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCCC(C1)c1nccn1CCN(C)C)C
• InChI: InChI=1S/C20H28N6/c1-15-12-16(2)23-20(18(15)13-21)26-8-5-6-17(14-26)19-22-7-9-25(19)11-10-24(3)4/h7,9,12,17H,5-6,8,10-11,14H2,1-4H3
• InChIKey: GBWHDVPWCJYCGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.162805
• LogD (pH = 7.4): 1.041622
• Log P: 2.6314874
• 摩尔折射率: 105.951 cm^3
• 极化性: 39.55216 Å^3
• 极化表面积: 60.98 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: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.79
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 5