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

• ChemBase编号: 483471
• 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(c1c(c(nc(n1)C)C)CC)CC2
• Canonical SMILES: CCc1c(C)nc(nc1N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C)C
• InChI: InChI=1S/C22H34N6/c1-6-18-16(4)25-17(5)26-21(18)27-11-8-22(9-12-27)20-19(23-14-24-20)7-10-28(22)13-15(2)3/h14-15H,6-13H2,1-5H3,(H,23,24)
• InChIKey: GNQVKVJTGVPARQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6947099
• LogD (pH = 7.4): 2.0885577
• Log P: 3.2009246
• 摩尔折射率: 115.9003 cm^3
• 极化性: 43.46205 Å^3
• 极化表面积: 60.94 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: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.77
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4