2-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 319951
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(c1c(c(cc(n1)C)C)C#N)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)c1nc(C)cc(c1C#N)C)nc[nH]2
• InChI: InChI=1S/C22H30N6/c1-4-5-9-28-10-6-19-20(25-15-24-19)22(28)7-11-27(12-8-22)21-18(14-23)16(2)13-17(3)26-21/h13,15H,4-12H2,1-3H3,(H,24,25)
• InChIKey: WFODSWXAQWKCBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-{5-butyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-(5-butyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.955418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48359787
• LogD (pH = 7.4): 2.0946448
• Log P: 2.9564779
• 摩尔折射率: 113.7047 cm^3
• 极化性: 42.585003 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.15
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4