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

• ChemBase编号: 787079
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C16H18N4O2S/c1-11-5-17-15-14(7-19-20(15)8-11)16(22)18-6-13(9-21)4-12-2-3-23-10-12/h2-3,5,7-8,10,13,21H,4,6,9H2,1H3,(H,18,22)
• InChIKey: KBKRPBBJMJUHBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.824382
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4487029
• LogD (pH = 7.4): 1.4487047
• Log P: 1.4487063
• 摩尔折射率: 100.1658 cm^3
• 极化性: 33.270786 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: 1.88
• LOG S: -3.21
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 6