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

• ChemBase编号: 842242
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C1(C(=O)NCCN1CCC(C)C)CC(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCCc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C19H31N5O2/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/h11,13,16H,5-10,12H2,1-4H3,(H,20,25)(H,21,26)
• InChIKey: HITFUBROZFSATJ-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-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.884103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2196972
• LogD (pH = 7.4): 0.4045102
• Log P: 0.73615897
• 摩尔折射率: 101.163 cm^3
• 极化性: 39.22985 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -2.43
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7