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

• ChemBase编号: 841450
• 分子式: C22H34N6
• 平均质量: 382.54556
• 单一同位素质量: 382.28449512
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(c1nc(ncc1CCC)C)CC2
• Canonical SMILES: CCCc1cnc(nc1N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C)C
• InChI: InChI=1S/C22H34N6/c1-5-6-18-13-23-17(4)26-21(18)27-11-8-22(9-12-27)20-19(24-15-25-20)7-10-28(22)14-16(2)3/h13,15-16H,5-12,14H2,1-4H3,(H,24,25)
• InChIKey: QFHGCZDMPOQGCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18549575
• LogD (pH = 7.4): 2.3902352
• Log P: 3.4204361
• 摩尔折射率: 115.9098 cm^3
• 极化性: 43.54057 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.83
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5