6-methoxy-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}pyrimidin-4-amine

• ChemBase编号: 842090
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c1(N2CCN(CC2)CCNc2ncnc(c2)OC)ncccn1
• Canonical SMILES: COc1ncnc(c1)NCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H21N7O/c1-23-14-11-13(19-12-20-14)16-5-6-21-7-9-22(10-8-21)15-17-3-2-4-18-15/h2-4,11-12H,5-10H2,1H3,(H,16,19,20)
• InChIKey: WAIMBIMFQAIGLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}pyrimidin-4-amine
• 别名: 6-methoxy-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.025702
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.28700194
• LogD (pH = 7.4): 0.9672217
• Log P: 1.0659174
• 摩尔折射率: 91.1843 cm^3
• 极化性: 33.00723 Å^3
• 极化表面积: 79.3 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: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.62
• 极化表面积: 79.3 Å^2
• 可自由旋转的化学键: 6