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

• ChemBase编号: 572918
• 分子式: C22H34N6
• 平均质量: 382.54556
• 单一同位素质量: 382.28449512
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(c1c(c(nc(n1)C)C)CC)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)c1nc(C)nc(c1CC)C)nc[nH]2
• InChI: InChI=1S/C22H34N6/c1-5-7-11-28-12-8-19-20(24-15-23-19)22(28)9-13-27(14-10-22)21-18(6-2)16(3)25-17(4)26-21/h15H,5-14H2,1-4H3,(H,23,24)
• InChIKey: XQAWYXWTOGHBSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5330893
• LogD (pH = 7.4): 2.244217
• Log P: 3.2402632
• 摩尔折射率: 116.0297 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.92
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5