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

• ChemBase编号: 577015
• 分子式: C17H16N6S
• 平均质量: 336.41414
• 单一同位素质量: 336.11571554
• SMILES: n12c(nc(cc1NCCc1nnc(s1)C)c1ccccc1)ccn2
• Canonical SMILES: Cc1nnc(s1)CCNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C17H16N6S/c1-12-21-22-17(24-12)8-9-18-16-11-14(13-5-3-2-4-6-13)20-15-7-10-19-23(15)16/h2-7,10-11,18H,8-9H2,1H3
• InChIKey: UXOOMYLGTNSELV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5-phenylpyrazolo[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): 2.1808274
• LogD (pH = 7.4): 2.1808798
• Log P: 2.1808805
• 摩尔折射率: 106.3958 cm^3
• 极化性: 36.33625 Å^3
• 极化表面积: 68.0 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: 1
• Log P: 2.3
• LOG S: -3.62
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 5