5-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 680328
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN(C(c1nc(sc1C)C)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(Cc1cc(=O)n2c([nH]1)cc(n2)C)C)C
• InChI: InChI=1S/C16H21N5OS/c1-9-6-14-18-13(7-15(22)21(14)19-9)8-20(5)10(2)16-11(3)23-12(4)17-16/h6-7,10,18H,8H2,1-5H3
• InChIKey: LUFSGKWUEMXGDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 5-{[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino]methyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.65552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8048258
• LogD (pH = 7.4): 1.8439201
• Log P: 1.9032736
• 摩尔折射率: 93.7977 cm^3
• 极化性: 34.445004 Å^3
• 极化表面积: 63.05 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: 1.59
• LOG S: -1.97
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4