N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 645194
• 分子式: C15H19N7OS
• 平均质量: 345.42266
• 单一同位素质量: 345.13717926
• SMILES: c12n(nc(c1C(=O)NC(c1sc(nn1)N)(C)C)C)c(cc(n2)C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1c(C)nn2c1nc(C)cc2C)(C)C
• InChI: InChI=1S/C15H19N7OS/c1-7-6-8(2)22-11(17-7)10(9(3)21-22)12(23)18-15(4,5)13-19-20-14(16)24-13/h6H,1-5H3,(H2,16,20)(H,18,23)
• InChIKey: QAVQVJQBRNIPQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.809081
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.61907583
• LogD (pH = 7.4): 0.6191283
• Log P: 0.6191305
• 摩尔折射率: 104.7331 cm^3
• 极化性: 33.78209 Å^3
• 极化表面积: 111.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.38
• 极化表面积: 111.09 Å^2
• 可自由旋转的化学键: 3