5-methyl-1'-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 424827
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1cn3c(n1)cccc3C)nc[nH]2
• InChI: InChI=1S/C20H24N6O/c1-14-4-3-5-17-23-16(12-26(14)17)19(27)25-10-7-20(8-11-25)18-15(21-13-22-18)6-9-24(20)2/h3-5,12-13H,6-11H2,1-2H3,(H,21,22)
• InChIKey: BTVDASGRYBCSQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3694221
• LogD (pH = 7.4): 0.00653943
• Log P: 0.31656992
• 摩尔折射率: 105.4195 cm^3
• 极化性: 39.02605 Å^3
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.38
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 1