4-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,3-thiazol-2-amine

• ChemBase编号: 643845
• 分子式: C15H20N6S
• 平均质量: 316.4245
• 单一同位素质量: 316.14701567
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCc1nc(sc1)N)CC
• Canonical SMILES: CCc1cc(NCCc2csc(n2)N)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H20N6S/c1-4-11-7-13(17-6-5-12-8-22-15(16)19-12)21-14(18-11)9(2)10(3)20-21/h7-8,17H,4-6H2,1-3H3,(H2,16,19)
• InChIKey: FQQQTEKZJWKFQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.93511
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1654727
• LogD (pH = 7.4): 2.2476525
• Log P: 2.2488139
• 摩尔折射率: 100.2437 cm^3
• 极化性: 32.77295 Å^3
• 极化表面积: 81.13 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: 2
• Log P: 2.84
• LOG S: -3.93
• 极化表面积: 81.13 Å^2
• 可自由旋转的化学键: 5