1-cyclohexyl-4-{3-[(3,4-dimethylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}piperazine

• ChemBase编号: 593236
• 分子式: C25H38N6O
• 平均质量: 438.60882
• 单一同位素质量: 438.31070987
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(N(CC1)C)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CC1CN(CCN1C)Cc1c(nc2n1cccc2)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C25H38N6O/c1-20-18-28(13-12-27(20)2)19-22-24(26-23-10-6-7-11-31(22)23)25(32)30-16-14-29(15-17-30)21-8-4-3-5-9-21/h6-7,10-11,20-21H,3-5,8-9,12-19H2,1-2H3
• InChIKey: BALURPGPSSVQFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{3-[(3,4-dimethylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}piperazine
• IUPAC传统名: 1-cyclohexyl-4-{3-[(3,4-dimethylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}piperazine
• 别名: 2-[(4-cyclohexyl-1-piperazinyl)carbonyl]-3-[(3,4-dimethyl-1-piperazinyl)methyl]imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8160958
• LogD (pH = 7.4): 0.712259
• Log P: 2.2148747
• 摩尔折射率: 130.3896 cm^3
• 极化性: 49.826218 Å^3
• 极化表面积: 47.33 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: 6
• 质子供体: 0
• Log P: 3.27
• LOG S: -1.32
• 极化表面积: 47.33 Å^2
• 可自由旋转的化学键: 4