5-ethyl-1'-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 658670
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n2c(nc1C)cccc2)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1c(C)nc3n1cccc3)nc[nH]2
• InChI: InChI=1S/C21H26N6O/c1-3-26-11-7-16-19(23-14-22-16)21(26)8-12-25(13-9-21)20(28)18-15(2)24-17-6-4-5-10-27(17)18/h4-6,10,14H,3,7-9,11-13H2,1-2H3,(H,22,23)
• InChIKey: PLJAZWMKOXREIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-[(2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9486601
• LogD (pH = 7.4): -0.39186335
• Log P: 0.13933752
• 摩尔折射率: 109.8594 cm^3
• 极化性: 40.86531 Å^3
• 极化表面积: 69.53 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.17
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 2