2-(4-{[4-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 613189
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(C(=O)N2C(C=CC2)CC)nc(oc1)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: CCC1C=CCN1C(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H24N6O2/c1-2-15-5-3-8-25(15)18(26)16-14-27-17(22-16)13-23-9-11-24(12-10-23)19-20-6-4-7-21-19/h3-7,14-15H,2,8-13H2,1H3
• InChIKey: RBOFFNWCAQUUFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{[4-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-[4-({4-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-1,3-oxazol-2-yl}methyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2316169
• LogD (pH = 7.4): 1.3992314
• Log P: 1.4018468
• 摩尔折射率: 103.5882 cm^3
• 极化性: 38.207558 Å^3
• 极化表面积: 78.6 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: 6
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.33
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5