N-(1-benzothiophen-2-ylmethyl)-6-(2-hydroxyethyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 356585
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C19H18N4O2S/c1-22(12-15-8-14-4-2-3-5-17(14)26-15)19(25)16-10-21-23-11-13(6-7-24)9-20-18(16)23/h2-5,8-11,24H,6-7,12H2,1H3
• InChIKey: OHCQRPFKVONNKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-6-(2-hydroxyethyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-6-(2-hydroxyethyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-6-(2-hydroxyethyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.726032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2052104
• LogD (pH = 7.4): 2.2052138
• Log P: 2.2052138
• 摩尔折射率: 111.9531 cm^3
• 极化性: 38.89318 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -3.7
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 5