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

• ChemBase编号: 363919
• 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(c1nc(nc(c1)CC)C)CC2
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H28N6O/c1-3-16-12-18(25-14(2)24-16)26-10-7-21(8-11-26)19-17(22-13-23-19)6-9-27(21)20(28)15-4-5-15/h12-13,15H,3-11H2,1-2H3,(H,22,23)
• InChIKey: BPFQTZMOMWFDAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06515661
• LogD (pH = 7.4): 1.6151295
• Log P: 1.7342288
• 摩尔折射率: 108.8112 cm^3
• 极化性: 40.738247 Å^3
• 极化表面积: 78.01 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.08
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3