5-cyclopropanecarbonyl-1'-(2,6-dimethylpyrimidine-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 512704
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1nc(nc(c1)C)C)CC2
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H26N6O2/c1-13-11-17(25-14(2)24-13)20(29)26-9-6-21(7-10-26)18-16(22-12-23-18)5-8-27(21)19(28)15-3-4-15/h11-12,15H,3-10H2,1-2H3,(H,22,23)
• InChIKey: HOQQJFPHXDPILK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5906829
• LogD (pH = 7.4): -0.12007753
• Log P: -0.10756086
• 摩尔折射率: 107.942 cm^3
• 极化性: 40.635803 Å^3
• 极化表面积: 95.08 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: -0.16
• LOG S: -3.25
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 2