N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 417700
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C1(C(=O)NCCN1CC=C(C)C)CC(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC=C(C)C)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H29N5O2/c1-13(2)6-9-24-10-8-21-19(26)16(24)12-18(25)20-7-5-17-22-14(3)11-15(4)23-17/h6,11,16H,5,7-10,12H2,1-4H3,(H,20,25)(H,21,26)
• InChIKey: XXFYLUKSXFCRDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.849376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5720758
• LogD (pH = 7.4): 0.45359182
• Log P: 0.51041687
• 摩尔折射率: 101.859 cm^3
• 极化性: 38.98608 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: 1.58
• LOG S: -2.3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7