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

• ChemBase编号: 607143
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(c1c(c(ncn1)C)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)c1ncnc(c1C)C)nc[nH]2)C
• InChI: InChI=1S/C20H30N6/c1-14(2)11-26-8-5-17-18(23-13-22-17)20(26)6-9-25(10-7-20)19-15(3)16(4)21-12-24-19/h12-14H,5-11H2,1-4H3,(H,22,23)
• InChIKey: MUGSFKOXYNDTAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5,6-dimethylpyrimidin-4-yl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(5,6-dimethylpyrimidin-4-yl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(5,6-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: 12.955418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.68161386
• LogD (pH = 7.4): 1.2968183
• Log P: 2.314948
• 摩尔折射率: 106.6749 cm^3
• 极化性: 39.85529 Å^3
• 极化表面积: 60.94 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: 2.45
• LOG S: -2.87
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3