2-(4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)-N-ethylacetamide

• ChemBase编号: 555611
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(c2c(ncn1)CCC2)N1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C15H23N5O/c1-2-16-14(21)10-19-6-8-20(9-7-19)15-12-4-3-5-13(12)17-11-18-15/h11H,2-10H2,1H3,(H,16,21)
• InChIKey: KXHXVNDRQIZOQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)-N-ethylacetamide
• IUPAC传统名: 2-(4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)-N-ethylacetamide
• 别名: 2-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1-piperazinyl]-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 15.05342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14926921
• LogD (pH = 7.4): 0.710546
• Log P: 0.7324826
• 摩尔折射率: 83.524 cm^3
• 极化性: 31.062727 Å^3
• 极化表面积: 61.36 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: 1.31
• LOG S: -2.43
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4