2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]acetamide

• ChemBase编号: 362731
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1[nH]c(=O)cc(n1)C)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H29N5O3/c1-12-9-16(25)22-14(21-12)5-6-19-15(24)10-13-17(26)20-7-8-23(13)11-18(2,3)4/h9,13H,5-8,10-11H2,1-4H3,(H,19,24)(H,20,26)(H,21,22,25)
• InChIKey: LNTBGYIEWAJTDA-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-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.251741
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2737136
• LogD (pH = 7.4): -0.7420989
• Log P: -0.58690786
• 摩尔折射率: 99.5222 cm^3
• 极化性: 38.098873 Å^3
• 极化表面积: 102.9 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: 3
• Log P: -0.65
• LOG S: -2.6
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 7