4-ethyl-6-{4-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 600677
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: c1(nnc(o1)COC)C(=O)N1CCN(c2cc(ncn2)CC)CC1
• Canonical SMILES: COCc1nnc(o1)C(=O)N1CCN(CC1)c1ncnc(c1)CC
• InChI: InChI=1S/C15H20N6O3/c1-3-11-8-12(17-10-16-11)20-4-6-21(7-5-20)15(22)14-19-18-13(24-14)9-23-2/h8,10H,3-7,9H2,1-2H3
• InChIKey: APSCTQGZUJAHCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-{4-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4-ethyl-6-{4-[5-(methoxymethyl)-1,3,4-oxadiazole-2-carbonyl]piperazin-1-yl}pyrimidine
• 别名: 4-ethyl-6-(4-{[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]carbonyl}piperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.6306482
• LogD (pH = 7.4): -0.18980868
• Log P: -0.17974098
• 摩尔折射率: 88.9715 cm^3
• 极化性: 31.976582 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 7

Provided by Chembridge

• 质子供体: 0
• Log P: -0.78
• LOG S: -2.27
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7