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

• ChemBase编号: 520056
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(c1nc(cc(n1)C)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)c1nc(C)cc(n1)C)nc[nH]2
• InChI: InChI=1S/C20H30N6/c1-4-5-9-26-10-6-17-18(22-14-21-17)20(26)7-11-25(12-8-20)19-23-15(2)13-16(3)24-19/h13-14H,4-12H2,1-3H3,(H,21,22)
• InChIKey: AMVBZWOJELRBNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34174994
• LogD (pH = 7.4): 1.2977916
• Log P: 2.096821
• 摩尔折射率: 105.9871 cm^3
• 极化性: 39.85783 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: 3.76
• LOG S: -3.99
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4