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

• ChemBase编号: 499967
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc2c(c(n1)C)CCC2)CC(C)(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1CC(C)(C)C)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C21H33N5O2/c1-14-15-6-5-7-16(15)25-18(24-14)8-9-22-19(27)12-17-20(28)23-10-11-26(17)13-21(2,3)4/h17H,5-13H2,1-4H3,(H,22,27)(H,23,28)
• InChIKey: WBNLIWGJAAOGIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-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: 13.905428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28573728
• LogD (pH = 7.4): 1.2537566
• Log P: 1.5013853
• 摩尔折射率: 108.749 cm^3
• 极化性: 42.106167 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -2.39
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7