6-[(diethylamino)methyl]-N-[4-(methylsulfanyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 412628
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c12c(C(=O)Nc3ccc(SC)cc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccc(cc1)SC)CC
• InChI: InChI=1S/C19H23N5OS/c1-4-23(5-2)12-14-10-20-18-17(11-21-24(18)13-14)19(25)22-15-6-8-16(26-3)9-7-15/h6-11,13H,4-5,12H2,1-3H3,(H,22,25)
• InChIKey: ATPKSMBAXGFLCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[4-(methylsulfanyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[4-(methylsulfanyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-[4-(methylthio)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.621241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2035163
• LogD (pH = 7.4): 1.9639242
• Log P: 3.0280871
• 摩尔折射率: 120.1059 cm^3
• 极化性: 40.62003 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.88
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 7