6-[(diethylamino)methyl]-N-[2-(thiophen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 786428
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCCc1sccc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCCc1cccs1)CC
• InChI: InChI=1S/C18H23N5OS/c1-3-22(4-2)12-14-10-20-17-16(11-21-23(17)13-14)18(24)19-8-7-15-6-5-9-25-15/h5-6,9-11,13H,3-4,7-8,12H2,1-2H3,(H,19,24)
• InChIKey: HXOTXUJZESUOSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[2-(thiophen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[2-(thiophen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-[2-(2-thienyl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.786717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5164235
• LogD (pH = 7.4): 1.243981
• Log P: 2.3083174
• 摩尔折射率: 112.1565 cm^3
• 极化性: 37.89681 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.04
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 8