1-cyclopentyl-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 416518
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c12nc(cn1cccn2)CNC(=O)C1CN(C(=O)C1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C17H21N5O2/c23-15-8-12(10-22(15)14-4-1-2-5-14)16(24)19-9-13-11-21-7-3-6-18-17(21)20-13/h3,6-7,11-12,14H,1-2,4-5,8-10H2,(H,19,24)
• InChIKey: XDKDOUJDXNENMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.6

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.962439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5670287
• LogD (pH = 7.4): -0.56586677
• Log P: -0.56585187
• 摩尔折射率: 89.1946 cm^3
• 极化性: 33.65747 Å^3
• 极化表面积: 79.6 Å^2