1-{7-methyl-3-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}azepane

• ChemBase编号: 696723
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN1CCN(CC1)C)C(=O)N1CCCCCC1
• Canonical SMILES: CN1CCN(CC1)Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H31N5O/c1-17-7-10-26-18(16-24-13-11-23(2)12-14-24)20(22-19(26)15-17)21(27)25-8-5-3-4-6-9-25/h7,10,15H,3-6,8-9,11-14,16H2,1-2H3
• InChIKey: LPHXCZVLFPVJQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-methyl-3-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}azepane
• IUPAC传统名: 1-{7-methyl-3-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}azepane
• 别名: 2-(azepan-1-ylcarbonyl)-7-methyl-3-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4263949
• LogD (pH = 7.4): 1.3274041
• Log P: 1.9602659
• 摩尔折射率: 110.6907 cm^3
• 极化性: 41.58217 Å^3
• 极化表面积: 44.09 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: 0
• Log P: 0.71
• LOG S: -2.5
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3