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

• ChemBase编号: 826648
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C15H16N4O2S/c20-9-12(6-11-2-5-22-10-11)7-17-14(21)13-8-19-4-1-3-16-15(19)18-13/h1-5,8,10,12,20H,6-7,9H2,(H,17,21)
• InChIKey: RBHHLXXYSYGBOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47544545
• LogD (pH = 7.4): 0.47545728
• Log P: 0.47545746
• 摩尔折射率: 85.7686 cm^3
• 极化性: 31.533049 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: 0.78
• LOG S: -2.17
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 6