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

• ChemBase编号: 621905
• 分子式: C19H20N6S
• 平均质量: 364.4673
• 单一同位素质量: 364.14701567
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(c2c(C#N)ccc(n2)C)CCC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCCC(C1)c1nccn1Cc1cscn1)C
• InChI: InChI=1S/C19H20N6S/c1-14-4-5-15(9-20)19(23-14)24-7-2-3-16(10-24)18-21-6-8-25(18)11-17-12-26-13-22-17/h4-6,8,12-13,16H,2-3,7,10-11H2,1H3
• InChIKey: UOXBERKLGOGCHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6445382
• LogD (pH = 7.4): 2.4623182
• Log P: 2.5641594
• 摩尔折射率: 102.1895 cm^3
• 极化性: 38.11366 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: 1.45
• LOG S: -3.36
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 4