5-methyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 594923
• 分子式: C12H14N6S
• 平均质量: 274.34476
• 单一同位素质量: 274.10006548
• SMILES: n12c(nc(cc1NCCc1nnc(s1)C)C)ccn2
• Canonical SMILES: Cc1nnc(s1)CCNc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C12H14N6S/c1-8-7-11(18-10(15-8)3-6-14-18)13-5-4-12-17-16-9(2)19-12/h3,6-7,13H,4-5H2,1-2H3
• InChIKey: FOUNISIDRMYIPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27911007
• LogD (pH = 7.4): 0.27917424
• Log P: 0.27917504
• 摩尔折射率: 86.2231 cm^3
• 极化性: 27.20739 Å^3
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.0
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 4