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

• ChemBase编号: 588550
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: n12c(cc(n1)CNC(=O)Cc1n3c(=NCC3)sc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)Cc1csc2=NCCn12)C
• InChI: InChI=1S/C18H26N6OS/c1-13(2)10-22-5-6-24-15(11-22)7-14(21-24)9-20-17(25)8-16-12-26-18-19-3-4-23(16)18/h7,12-13H,3-6,8-11H2,1-2H3,(H,20,25)
• InChIKey: ZFXPQKRIIOOPNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.047851
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6053088
• LogD (pH = 7.4): -0.22233813
• Log P: 0.53494024
• 摩尔折射率: 116.9736 cm^3
• 极化性: 39.94379 Å^3
• 极化表面积: 65.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.08
• 极化表面积: 65.76 Å^2
• 可自由旋转的化学键: 6