N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 645693
• 分子式: C19H20N6S
• 平均质量: 364.4673
• 单一同位素质量: 364.14701567
• SMILES: n12c(nc(cc1NCCSCc1c(nc[nH]1)C)c1ccccc1)ccn2
• Canonical SMILES: Cc1nc[nH]c1CSCCNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C19H20N6S/c1-14-17(22-13-21-14)12-26-10-9-20-19-11-16(15-5-3-2-4-6-15)24-18-7-8-23-25(18)19/h2-8,11,13,20H,9-10,12H2,1H3,(H,21,22)
• InChIKey: WOSZYYMJPVYQAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.155436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.659361
• LogD (pH = 7.4): 2.3887842
• Log P: 2.4381754
• 摩尔折射率: 117.3504 cm^3
• 极化性: 41.245495 Å^3
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.33
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 7