1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-4-(pyridin-4-yl)piperazine

• ChemBase编号: 521372
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(C(=O)N2CCN(c3ccncc3)CC2)cn2c(nc(c2)C)cc1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C18H19N5O/c1-14-12-23-13-15(2-3-17(23)20-14)18(24)22-10-8-21(9-11-22)16-4-6-19-7-5-16/h2-7,12-13H,8-11H2,1H3
• InChIKey: PMHLDNQSVCIMJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-4-(pyridin-4-yl)piperazine
• IUPAC传统名: 1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-4-(pyridin-4-yl)piperazine
• 别名: 2-methyl-6-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]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): -0.92355156
• LogD (pH = 7.4): -0.14575154
• Log P: 0.7094794
• 摩尔折射率: 93.7914 cm^3
• 极化性: 34.357464 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.1
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2