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

• ChemBase编号: 585155
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc(cc(n1)C)C)Cc1cocc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cocc1)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H25N5O3/c1-13-9-14(2)23-17(22-13)3-5-20-18(25)10-16-19(26)21-6-7-24(16)11-15-4-8-27-12-15/h4,8-9,12,16H,3,5-7,10-11H2,1-2H3,(H,20,25)(H,21,26)
• InChIKey: HJVSEHRUCOXQBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.262352
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5020673
• LogD (pH = 7.4): 0.05607407
• Log P: 0.07080536
• 摩尔折射率: 99.8668 cm^3
• 极化性: 38.35005 Å^3
• 极化表面积: 100.36 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: 6
• 质子供体: 2
• Log P: 0.71
• LOG S: -1.58
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 7