4-{4-[2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 776661
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: N1(c2ncncc2)CCN(CC1)CCN1CCCC1
• Canonical SMILES: C1CCN(C1)CCN1CCN(CC1)c1ccncn1
• InChI: InChI=1S/C14H23N5/c1-2-6-17(5-1)7-8-18-9-11-19(12-10-18)14-3-4-15-13-16-14/h3-4,13H,1-2,5-12H2
• InChIKey: RIYBATVZYYPGTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4-{4-[2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}pyrimidine
• 别名: 4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5786514
• LogD (pH = 7.4): -1.1149989
• Log P: 1.0237985
• 摩尔折射率: 79.0746 cm^3
• 极化性: 29.684834 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -0.33
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4