4,5-dimethyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 557739
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1(c(c(ncn1)C)C)N1CCN(Cc2ccncc2)CC1
• Canonical SMILES: Cc1ncnc(c1C)N1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C16H21N5/c1-13-14(2)18-12-19-16(13)21-9-7-20(8-10-21)11-15-3-5-17-6-4-15/h3-6,12H,7-11H2,1-2H3
• InChIKey: GUAKJPHWIBHQLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine
• 别名: 4,5-dimethyl-6-[4-(pyridin-4-ylmethyl)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): -0.09792461
• LogD (pH = 7.4): 1.5746357
• Log P: 1.7509487
• 摩尔折射率: 85.6029 cm^3
• 极化性: 31.900846 Å^3
• 极化表面积: 45.15 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: 0.98
• LOG S: 0.2
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3