6-{4-[(6-ethoxypyridin-3-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine

• ChemBase编号: 702854
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: n1c(N2CCN(Cc3cnc(cc3)OCC)CC2)cc(nc1N)N
• Canonical SMILES: CCOc1ccc(cn1)CN1CCN(CC1)c1cc(N)nc(n1)N
• InChI: InChI=1S/C16H23N7O/c1-2-24-15-4-3-12(10-19-15)11-22-5-7-23(8-6-22)14-9-13(17)20-16(18)21-14/h3-4,9-10H,2,5-8,11H2,1H3,(H4,17,18,20,21)
• InChIKey: AELINIOTGQFJIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(6-ethoxypyridin-3-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-{4-[(6-ethoxypyridin-3-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine
• 别名: 6-{4-[(6-ethoxypyridin-3-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.078802
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.0224488
• LogD (pH = 7.4): 1.3111676
• Log P: 1.5151429
• 摩尔折射率: 97.1558 cm^3
• 极化性: 35.022324 Å^3
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -1.35
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 5