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

• ChemBase编号: 755084
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: N1(C2CCN(CC2)C)CCN(Cc2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C17H29N5/c1-3-17-18-12-15(13-19-17)14-21-8-10-22(11-9-21)16-4-6-20(2)7-5-16/h12-13,16H,3-11,14H2,1-2H3
• InChIKey: XWUDGRUIPTXZHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-ethyl-5-{[4-(1-methylpiperidin-4-yl)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): -3.8736155
• LogD (pH = 7.4): -0.9339899
• Log P: 0.9971785
• 摩尔折射率: 92.0175 cm^3
• 极化性: 35.530838 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: 5
• 质子供体: 0
• Log P: -0.22
• LOG S: -0.22
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4