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

• ChemBase编号: 840538
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1c(C)nc3n1cccn3)nc[nH]2
• InChI: InChI=1S/C20H25N7O/c1-3-26-10-5-15-17(23-13-22-15)20(26)6-11-25(12-7-20)18(28)16-14(2)24-19-21-8-4-9-27(16)19/h4,8-9,13H,3,5-7,10-12H2,1-2H3,(H,22,23)
• InChIKey: DHBRYYZBRHIWRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-{2-methylimidazo[1,2-a]pyrimidine-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]pyrimidine-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]pyrimidin-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8365607
• LogD (pH = 7.4): -1.3378853
• Log P: -0.812917
• 摩尔折射率: 108.7126 cm^3
• 极化性: 40.00097 Å^3
• 极化表面积: 82.42 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: 1
• Log P: 0.48
• LOG S: -2.38
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 2