4-(2-methoxypyridin-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 821236
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1c(cc(nc1N)c1c(nccc1)OC)N1CCN(CC1)C
• Canonical SMILES: COc1ncccc1c1cc(nc(n1)N)N1CCN(CC1)C
• InChI: InChI=1S/C15H20N6O/c1-20-6-8-21(9-7-20)13-10-12(18-15(16)19-13)11-4-3-5-17-14(11)22-2/h3-5,10H,6-9H2,1-2H3,(H2,16,18,19)
• InChIKey: YBGJKWMSOQBSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxypyridin-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(2-methoxypyridin-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• 别名: 4-(2-methoxypyridin-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.61928
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.571864
• LogD (pH = 7.4): 1.3244838
• Log P: 1.701406
• 摩尔折射率: 87.5449 cm^3
• 极化性: 33.39778 Å^3
• 极化表面积: 80.4 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -0.93
• 极化表面积: 80.4 Å^2
• 可自由旋转的化学键: 3