N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 670867
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c12nc(cn1cccn2)CNC(=O)C1CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C18H18N6O2/c25-16-8-13(10-24(16)11-14-4-1-2-5-19-14)17(26)21-9-15-12-23-7-3-6-20-18(23)22-15/h1-7,12-13H,8-11H2,(H,21,26)
• InChIKey: SIRPKJVBBXXNBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.658919
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3511441
• LogD (pH = 7.4): -1.3325237
• Log P: -1.3322811
• 摩尔折射率: 94.7149 cm^3
• 极化性: 35.71157 Å^3
• 极化表面积: 92.49 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: 5
• 质子供体: 1
• Log P: -1.63
• LOG S: -0.37
• 极化表面积: 92.49 Å^2
• 可自由旋转的化学键: 5