6-(2-hydroxyethyl)-N-methyl-N-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 549556
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N(Cc1cscc1)C
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C15H16N4O2S/c1-18(8-12-3-5-22-10-12)15(21)13-7-17-19-9-11(2-4-20)6-16-14(13)19/h3,5-7,9-10,20H,2,4,8H2,1H3
• InChIKey: UMZIGVDSSHATBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-hydroxyethyl)-N-methyl-N-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-(2-hydroxyethyl)-N-methyl-N-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-(2-hydroxyethyl)-N-methyl-N-(3-thienylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.726031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9771883
• LogD (pH = 7.4): 0.9771915
• Log P: 0.97719157
• 摩尔折射率: 95.9347 cm^3
• 极化性: 31.436165 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: -1.64
• LOG S: -1.42
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 5