3-fluoro-5-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 313755
• 分子式: C20H23FN6O
• 平均质量: 382.4346232
• 单一同位素质量: 382.19173761
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C20H23FN6O/c1-14-5-3-7-16-24-17(18(21)27(14)16)20(28)23-13-15-6-4-8-22-19(15)26-11-9-25(2)10-12-26/h3-8H,9-13H2,1-2H3,(H,23,28)
• InChIKey: SVJVCBNNGCWHQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-5-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-5-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.523687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48836952
• LogD (pH = 7.4): 1.1979846
• Log P: 1.5071652
• 摩尔折射率: 108.108 cm^3
• 极化性: 39.257812 Å^3
• 极化表面积: 65.77 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.27
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 4