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

• ChemBase编号: 794959
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1cnc(C#N)cc1)CC2
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C21H26N6O/c1-15(2)13-27-8-5-18-19(25-14-24-18)21(27)6-9-26(10-7-21)20(28)16-3-4-17(11-22)23-12-16/h3-4,12,14-15H,5-10,13H2,1-2H3,(H,24,25)
• InChIKey: BXUHYJKZFSLOQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2871954
• LogD (pH = 7.4): 0.28156105
• Log P: 1.213432
• 摩尔折射率: 107.7003 cm^3
• 极化性: 40.759174 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.95
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 3