5-ethyl-6-methyl-N4-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}pyrimidine-2,4-diamine

• ChemBase编号: 560194
• 分子式: C17H26N8
• 平均质量: 342.44194
• 单一同位素质量: 342.22804287
• SMILES: n1c(c(c(nc1N)C)CC)NCCN1CCN(c2ncccn2)CC1
• Canonical SMILES: CCc1c(NCCN2CCN(CC2)c2ncccn2)nc(nc1C)N
• InChI: InChI=1S/C17H26N8/c1-3-14-13(2)22-16(18)23-15(14)19-7-8-24-9-11-25(12-10-24)17-20-5-4-6-21-17/h4-6H,3,7-12H2,1-2H3,(H3,18,19,22,23)
• InChIKey: CXUMVAZVZMOIKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-6-methyl-N4-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-6-methyl-N4-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}pyrimidine-2,4-diamine
• 别名: 5-ethyl-6-methyl-N~4~-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.765398
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.6462767
• LogD (pH = 7.4): 0.87452954
• Log P: 1.5683514
• 摩尔折射率: 103.2877 cm^3
• 极化性: 36.981636 Å^3
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.85
• LOG S: -1.81
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 6