N-(1,3-benzothiazol-6-yl)-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 503432
• 分子式: C19H20N6OS
• 平均质量: 380.4667
• 单一同位素质量: 380.14193029
• SMILES: c12c(C(=O)Nc3cc4scnc4cc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccc2c(c1)scn2)CC
• InChI: InChI=1S/C19H20N6OS/c1-3-24(4-2)10-13-8-20-18-15(9-22-25(18)11-13)19(26)23-14-5-6-16-17(7-14)27-12-21-16/h5-9,11-12H,3-4,10H2,1-2H3,(H,23,26)
• InChIKey: USKJVEJHNLDCPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.799635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2846239
• LogD (pH = 7.4): 1.4758201
• Log P: 2.540096
• 摩尔折射率: 118.4177 cm^3
• 极化性: 41.028584 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -3.57
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6