N-butyl-N-methyl-3-{[methyl({[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 759495
• 分子式: C26H32N6O
• 平均质量: 444.57188
• 单一同位素质量: 444.26375967
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1cn(nc1)c1c(C)cccc1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN(Cc1cnn(c1)c1ccccc1C)C)cccc2)C
• InChI: InChI=1S/C26H32N6O/c1-5-6-14-30(4)26(33)25-23(31-15-10-9-13-24(31)28-25)19-29(3)17-21-16-27-32(18-21)22-12-8-7-11-20(22)2/h7-13,15-16,18H,5-6,14,17,19H2,1-4H3
• InChIKey: PNNZWHAPHNMDPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-{[methyl({[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-N-methyl-3-{[methyl({[1-(2-methylphenyl)pyrazol-4-yl]methyl})amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-N-methyl-3-[(methyl{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6404777
• LogD (pH = 7.4): 3.856558
• Log P: 3.952402
• 摩尔折射率: 134.7455 cm^3
• 极化性: 50.827034 Å^3
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.37
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 7