5-ethyl-2-methyl-4-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyrimidine

• ChemBase编号: 519071
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(nc(ncc1CC)C)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)c1ncccc1C)C
• InChI: InChI=1S/C17H23N5/c1-4-15-12-19-14(3)20-17(15)22-10-8-21(9-11-22)16-13(2)6-5-7-18-16/h5-7,12H,4,8-11H2,1-3H3
• InChIKey: RDWXDJUBDOQSPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-4-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 5-ethyl-2-methyl-4-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyrimidine
• 别名: 5-ethyl-2-methyl-4-[4-(3-methylpyridin-2-yl)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): 2.1446526
• LogD (pH = 7.4): 3.8839755
• Log P: 4.019569
• 摩尔折射率: 91.4774 cm^3
• 极化性: 33.2816 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.94
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3