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

• ChemBase编号: 750364
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(nn2c(c1)ncc(c2)CCO)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: OCCc1cnc2n(c1)nc(c2)C(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C16H18N4O2S/c1-11-4-6-23-14(11)10-19(2)16(22)13-7-15-17-8-12(3-5-21)9-20(15)18-13/h4,6-9,21H,3,5,10H2,1-2H3
• InChIKey: IWBYZRPXDWHMRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.736671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0089023
• LogD (pH = 7.4): 2.0089028
• Log P: 2.0089028
• 摩尔折射率: 100.388 cm^3
• 极化性: 33.18931 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: -0.42
• LOG S: -2.56
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 5