N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 452652
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(Cc1sc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1nn2c(c1)nccc2)Cc1ccc(s1)C
• InChI: InChI=1S/C16H18N4O2S/c1-12-4-5-13(23-12)11-19(8-9-22-2)16(21)14-10-15-17-6-3-7-20(15)18-14/h3-7,10H,8-9,11H2,1-2H3
• InChIKey: ZIJPCRWVQPXTBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5730548
• LogD (pH = 7.4): 2.5730553
• Log P: 2.5730553
• 摩尔折射率: 99.8757 cm^3
• 极化性: 33.33941 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.01
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6