N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 370820
• 分子式: C15H19N5S
• 平均质量: 301.40986
• 单一同位素质量: 301.13611663
• SMILES: n12c(nc(cc1NCc1sc(nc1C)CC)C)cc(n2)C
• Canonical SMILES: CCc1nc(c(s1)CNc1cc(C)nc2n1nc(c2)C)C
• InChI: InChI=1S/C15H19N5S/c1-5-15-18-11(4)12(21-15)8-16-13-6-9(2)17-14-7-10(3)19-20(13)14/h6-7,16H,5,8H2,1-4H3
• InChIKey: DEHDXXOMENIHCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9468166
• LogD (pH = 7.4): 1.9484375
• Log P: 1.9484582
• 摩尔折射率: 95.6679 cm^3
• 极化性: 31.627968 Å^3
• 极化表面积: 55.11 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: 1
• Log P: 3.0
• LOG S: -3.96
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4