N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1-ethyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 838693
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: C1(C(=O)NCc2nc3c(cn2)CCC3)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C15H20N4O2/c1-2-19-9-11(6-14(19)20)15(21)17-8-13-16-7-10-4-3-5-12(10)18-13/h7,11H,2-6,8-9H2,1H3,(H,17,21)
• InChIKey: LFNMIKXKNROUCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1-ethyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1-ethyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-1-ethyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.987829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.020347904
• LogD (pH = 7.4): 0.020368988
• Log P: 0.020370295
• 摩尔折射率: 77.953 cm^3
• 极化性: 29.635368 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.36
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4