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

• ChemBase编号: 751344
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1cnc(nc1)CC)CC2
• Canonical SMILES: CCc1ncc(cn1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H28N6O/c1-2-18-22-11-15(12-23-18)13-26-9-6-21(7-10-26)19-17(24-14-25-19)5-8-27(21)20(28)16-3-4-16/h11-12,14,16H,2-10,13H2,1H3,(H,24,25)
• InChIKey: NYYYPCXNZMSQHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-[(2-ethylpyrimidin-5-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-[(2-ethylpyrimidin-5-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(2-ethylpyrimidin-5-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.550193
• LogD (pH = 7.4): 0.30564475
• Log P: 0.6367026
• 摩尔折射率: 108.0203 cm^3
• 极化性: 41.197956 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.98
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4