6-amino-2-{2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}pyrimidin-4-ol

• ChemBase编号: 738851
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(nc(cc1N)O)CCNCc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)CNCCc1nc(N)cc(n1)O
• InChI: InChI=1S/C17H22N4O2/c1-12(2)11-23-14-5-3-4-13(8-14)10-19-7-6-16-20-15(18)9-17(22)21-16/h3-5,8-9,19H,1,6-7,10-11H2,2H3,(H3,18,20,21,22)
• InChIKey: UJKNMYKCHCAOOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-2-{2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}pyrimidin-4-ol
• IUPAC传统名: 6-amino-2-{2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}pyrimidin-4-ol
• 别名: 6-amino-2-[2-({3-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)ethyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.364637
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.27711973
• LogD (pH = 7.4): 1.1496404
• Log P: 2.9157896
• 摩尔折射率: 92.0092 cm^3
• 极化性: 34.64559 Å^3
• 极化表面积: 93.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.85
• LOG S: -2.92
• 极化表面积: 93.29 Å^2
• 可自由旋转的化学键: 8