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

• ChemBase编号: 689779
• 分子式: C15H19N5S
• 平均质量: 301.40986
• 单一同位素质量: 301.13611663
• SMILES: n12c(nc(cc1NCc1sc(nc1CC)C)CC)ccn2
• Canonical SMILES: CCc1cc(NCc2sc(nc2CC)C)n2c(n1)ccn2
• InChI: InChI=1S/C15H19N5S/c1-4-11-8-15(20-14(19-11)6-7-17-20)16-9-13-12(5-2)18-10(3)21-13/h6-8,16H,4-5,9H2,1-3H3
• InChIKey: FFYIONXSCSDFEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]pyrazolo[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): 2.5162084
• LogD (pH = 7.4): 2.517606
• Log P: 2.517624
• 摩尔折射率: 95.7033 cm^3
• 极化性: 31.705696 Å^3
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.02
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 5