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

• ChemBase编号: 624802
• 分子式: C17H17N7S
• 平均质量: 351.42878
• 单一同位素质量: 351.12661458
• SMILES: n12c(nc(cc1NCCc1sc(nn1)N)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCc1nnc(s1)N)c1ccccc1
• InChI: InChI=1S/C17H17N7S/c1-11-9-15-20-13(12-5-3-2-4-6-12)10-14(24(15)23-11)19-8-7-16-21-22-17(18)25-16/h2-6,9-10,19H,7-8H2,1H3,(H2,18,22)
• InChIKey: PWPNCBREFXWNQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.973736
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.044165
• LogD (pH = 7.4): 2.0445056
• Log P: 2.0445101
• 摩尔折射率: 110.7203 cm^3
• 极化性: 37.472275 Å^3
• 极化表面积: 94.02 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: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.96
• 极化表面积: 94.02 Å^2
• 可自由旋转的化学键: 5