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

• ChemBase编号: 768904
• 分子式: C19H20N6S
• 平均质量: 364.4673
• 单一同位素质量: 364.14701567
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CCNc1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C19H20N6S/c1-12-13(2)24-25-17(21-9-8-15-11-26-19(20)22-15)10-16(23-18(12)25)14-6-4-3-5-7-14/h3-7,10-11,21H,8-9H2,1-2H3,(H2,20,22)
• InChIKey: YUXNAQGUZHFPEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-[2-({2,3-dimethyl-5-phenylpyrazolo[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]-2,3-dimethyl-5-phenylpyrazolo[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): 3.3666904
• LogD (pH = 7.4): 3.4488227
• Log P: 3.4499836
• 摩尔折射率: 115.7895 cm^3
• 极化性: 40.090893 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: 3.66
• LOG S: -4.98
• 极化表面积: 81.13 Å^2
• 可自由旋转的化学键: 5