N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 861257
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCC(c1sccc1)N(C)C
• Canonical SMILES: O=C(c1cc2n(n1)cccn2)NCC(c1cccs1)N(C)C
• InChI: InChI=1S/C15H17N5OS/c1-19(2)12(13-5-3-8-22-13)10-17-15(21)11-9-14-16-6-4-7-20(14)18-11/h3-9,12H,10H2,1-2H3,(H,17,21)
• InChIKey: QOSATTZNYOWJNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.896775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63708943
• LogD (pH = 7.4): 1.1269299
• Log P: 1.8289053
• 摩尔折射率: 96.5685 cm^3
• 极化性: 32.39074 Å^3

Provided by Chembridge

• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.94