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

• ChemBase编号: 616289
• 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)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C18H18N6O2/c25-16-7-14(11-24(16)10-13-3-1-4-19-8-13)17(26)21-9-15-12-23-6-2-5-20-18(23)22-15/h1-6,8,12,14H,7,9-11H2,(H,21,26)
• InChIKey: UZGSWDDKHOZARV-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-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.653013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4872041
• LogD (pH = 7.4): -1.4147778
• Log P: -1.413753
• 摩尔折射率: 95.2371 cm^3
• 极化性: 35.710743 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