5-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 487328
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cc(C#N)c(=O)[nH]c1C)nc[nH]2
• InChI: InChI=1S/C20H24N6O2/c1-3-26-7-4-16-17(23-12-22-16)20(26)5-8-25(9-6-20)19(28)15-10-14(11-21)18(27)24-13(15)2/h10,12H,3-9H2,1-2H3,(H,22,23)(H,24,27)
• InChIKey: PFJQYSGKZMMRLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.8245006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8273041
• LogD (pH = 7.4): -1.788695
• Log P: -1.889766
• 摩尔折射率: 107.115 cm^3
• 极化性: 39.514496 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.49
• LOG S: -3.13
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 2