5,6-dimethyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 701402
• 分子式: C20H22N6S
• 平均质量: 378.49388
• 单一同位素质量: 378.16266573
• SMILES: c1(nc(c(cc1C#N)C)C)N1CC(c2n(Cc3ncsc3)ccn2)CCC1
• Canonical SMILES: N#Cc1cc(C)c(nc1N1CCCC(C1)c1nccn1Cc1cscn1)C
• InChI: InChI=1S/C20H22N6S/c1-14-8-17(9-21)20(24-15(14)2)25-6-3-4-16(10-25)19-22-5-7-26(19)11-18-12-27-13-23-18/h5,7-8,12-13,16H,3-4,6,10-11H2,1-2H3
• InChIKey: OKEQDLJETBVXGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 5,6-dimethyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 5,6-dimethyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.151821
• LogD (pH = 7.4): 2.9756608
• Log P: 3.0775807
• 摩尔折射率: 107.2307 cm^3
• 极化性: 39.87513 Å^3
• 极化表面积: 70.63 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: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.86
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 4