3-fluoro-5-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 440246
• 分子式: C20H25FN6O
• 平均质量: 384.4505032
• 单一同位素质量: 384.20738767
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1nc2n(c1F)c(C)ccc2)C
• InChI: InChI=1S/C20H25FN6O/c1-13(2)11-25-7-8-26-16(12-25)9-15(24-26)10-22-20(28)18-19(21)27-14(3)5-4-6-17(27)23-18/h4-6,9,13H,7-8,10-12H2,1-3H3,(H,22,28)
• InChIKey: VFBNKPYMAMLOIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-5-methyl-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.4134865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88907146
• LogD (pH = 7.4): 0.87926733
• Log P: 1.6187247
• 摩尔折射率: 118.0493 cm^3
• 极化性: 39.43244 Å^3
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.51
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 5