2-ethyl-5-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 464332
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: N1(Cc2cnc(nc2)CC)CCN(Cc2cnccc2)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C17H23N5/c1-2-17-19-11-16(12-20-17)14-22-8-6-21(7-9-22)13-15-4-3-5-18-10-15/h3-5,10-12H,2,6-9,13-14H2,1H3
• InChIKey: CACDJBHIWBLXNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-ethyl-5-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.44223037
• LogD (pH = 7.4): 1.1550139
• Log P: 1.4550892
• 摩尔折射率: 89.0221 cm^3
• 极化性: 34.21621 Å^3
• 极化表面积: 45.15 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: 5
• 质子供体: 0
• Log P: -0.78
• LOG S: 0.53
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5