2-{4-[(3-methylfuran-2-yl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 706843
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c1(N2CCN(Cc3c(cco3)C)CC2)ncccn1
• Canonical SMILES: Cc1ccoc1CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C14H18N4O/c1-12-3-10-19-13(12)11-17-6-8-18(9-7-17)14-15-4-2-5-16-14/h2-5,10H,6-9,11H2,1H3
• InChIKey: GXNJEJKIFFKSFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methylfuran-2-yl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[(3-methylfuran-2-yl)methyl]piperazin-1-yl}pyrimidine
• 别名: 2-{4-[(3-methyl-2-furyl)methyl]-1-piperazinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28276137
• LogD (pH = 7.4): 1.7706103
• Log P: 1.9818261
• 摩尔折射率: 75.1917 cm^3
• 极化性: 27.904434 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -1.91
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3