2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide

• ChemBase编号: 637786
• 分子式: C11H11N7OS2
• 平均质量: 321.38134
• 单一同位素质量: 321.04665001
• SMILES: c12n(ncc1CNC(=O)CSc1sc(nn1)N)cccn2
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCc1cnn2c1nccc2
• InChI: InChI=1S/C11H11N7OS2/c12-10-16-17-11(21-10)20-6-8(19)14-4-7-5-15-18-3-1-2-13-9(7)18/h1-3,5H,4,6H2,(H2,12,16)(H,14,19)
• InChIKey: VUQURAHRNGXOCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.866958
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.09635446
• LogD (pH = 7.4): -0.09633451
• Log P: -0.096334115
• 摩尔折射率: 93.0744 cm^3
• 极化性: 29.979322 Å^3
• 极化表面积: 111.09 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: 5
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.62
• 极化表面积: 111.09 Å^2
• 可自由旋转的化学键: 5