6-methyl-2-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]pyridine-3-carbonitrile

• ChemBase编号: 654778
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(c1c(C#N)ccc(n1)C)CC2
• Canonical SMILES: N#Cc1ccc(nc1N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C)C
• InChI: InChI=1S/C21H28N6/c1-15(2)13-27-9-6-18-19(24-14-23-18)21(27)7-10-26(11-8-21)20-17(12-22)5-4-16(3)25-20/h4-5,14-15H,6-11,13H2,1-3H3,(H,23,24)
• InChIKey: JYOJAPJNTXIWKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]pyridine-3-carbonitrile
• 别名: 2-(5-isobutyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 12.955417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17284654
• LogD (pH = 7.4): 1.3992476
• Log P: 2.3634608
• 摩尔折射率: 108.5341 cm^3
• 极化性: 40.82046 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.5
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3