N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 785535
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C16H18N4O2S/c1-11-14(9-17-15-4-5-19-20(11)15)16(22)18-8-12(10-21)7-13-3-2-6-23-13/h2-6,9,12,21H,7-8,10H2,1H3,(H,18,22)
• InChIKey: PCDVMCPRRNNSNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[3-hydroxy-2-(2-thienylmethyl)propyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.702547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2672473
• LogD (pH = 7.4): 1.2672849
• Log P: 1.2672856
• 摩尔折射率: 100.2124 cm^3
• 极化性: 33.266518 Å^3
• 极化表面积: 79.52 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: 2
• Log P: 1.15
• LOG S: -2.59
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 6