2-(4-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 358603
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H27N7O2/c1-2-23-6-8-24(9-7-23)15-16-14-17(22-28-16)18(27)25-10-12-26(13-11-25)19-20-4-3-5-21-19/h3-5,14H,2,6-13,15H2,1H3
• InChIKey: AENDIUQHQSGQGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}piperazin-1-yl)pyrimidine
• 别名: 2-[4-({5-[(4-ethylpiperazin-1-yl)methyl]isoxazol-3-yl}carbonyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.6995126
• LogD (pH = 7.4): 0.033604737
• Log P: 0.58047485
• 摩尔折射率: 108.3776 cm^3
• 极化性: 39.98757 Å^3
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.83
• LOG S: -1.76
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 5