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

• ChemBase编号: 351700
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n12c(cc(n1)CNC(=O)CCc1nc3n(c1)cccc3)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)CCc1nc2n(c1)cccc2)C
• InChI: InChI=1S/C21H28N6O/c1-16(2)13-25-9-10-27-19(15-25)11-18(24-27)12-22-21(28)7-6-17-14-26-8-4-3-5-20(26)23-17/h3-5,8,11,14,16H,6-7,9-10,12-13,15H2,1-2H3,(H,22,28)
• InChIKey: UHUSAIGODFZYLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.37329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9466071
• LogD (pH = 7.4): 0.5336946
• Log P: 1.3004969
• 摩尔折射率: 121.3293 cm^3
• 极化性: 41.863316 Å^3
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.77
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 7