2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)acetamide

• ChemBase编号: 555011
• 分子式: C14H18N6OS
• 平均质量: 318.39732
• 单一同位素质量: 318.12628023
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)Cn1c(cc(n1)C)N
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NCc1nc2n(c1)c(c(s2)C)C
• InChI: InChI=1S/C14H18N6OS/c1-8-4-12(15)20(18-8)7-13(21)16-5-11-6-19-9(2)10(3)22-14(19)17-11/h4,6H,5,7,15H2,1-3H3,(H,16,21)
• InChIKey: FPLQMDQPVIUYFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.1907425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09070093
• LogD (pH = 7.4): 0.15803176
• Log P: 0.15892993
• 摩尔折射率: 108.0609 cm^3
• 极化性: 31.589064 Å^3
• 极化表面积: 90.24 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: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.02
• 极化表面积: 90.24 Å^2
• 可自由旋转的化学键: 4