2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide

• ChemBase编号: 427497
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc2c(c(n1)C)CCC2)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C25H33N5O3/c1-3-33-19-9-7-18(8-10-19)16-30-14-13-27-25(32)22(30)15-24(31)26-12-11-23-28-17(2)20-5-4-6-21(20)29-23/h7-10,22H,3-6,11-16H2,1-2H3,(H,26,31)(H,27,32)
• InChIKey: HVVGLTOJUXKOGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide
• 别名: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.530207
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.93731046
• LogD (pH = 7.4): 1.6958088
• Log P: 1.7228793
• 摩尔折射率: 126.4311 cm^3
• 极化性: 48.68973 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.33
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7