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

• ChemBase编号: 618813
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc3c(cn2)CCC3)C1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C16H22N4O2/c1-2-20-10-12(6-7-15(20)21)16(22)18-9-14-17-8-11-4-3-5-13(11)19-14/h8,12H,2-7,9-10H2,1H3,(H,18,22)
• InChIKey: BDBFBIWVAGXMJS-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-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-1-ethyl-6-oxopiperidine-3-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-1-ethyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.070552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44058704
• LogD (pH = 7.4): 0.44060835
• Log P: 0.44060948
• 摩尔折射率: 82.554 cm^3
• 极化性: 31.469109 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: 0.09
• LOG S: -2.79
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4