N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 720013
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc(cc(n1)C)C)Cc1ccc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)C)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C22H29N5O2/c1-15-4-6-18(7-5-15)14-27-11-10-24-22(29)19(27)13-21(28)23-9-8-20-25-16(2)12-17(3)26-20/h4-7,12,19H,8-11,13-14H2,1-3H3,(H,23,28)(H,24,29)
• InChIKey: XJEUZMMZOZUBTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.843529
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.27259752
• LogD (pH = 7.4): 1.3288788
• Log P: 1.3906437
• 摩尔折射率: 112.3946 cm^3
• 极化性: 43.211838 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: 2.04
• LOG S: -3.0
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7