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

• ChemBase编号: 524546
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(cc(nc1C)CCNCc1c(OCC(=C)C)cccc1)O
• Canonical SMILES: CC(=C)COc1ccccc1CNCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H23N3O2/c1-13(2)12-23-17-7-5-4-6-15(17)11-19-9-8-16-10-18(22)21-14(3)20-16/h4-7,10,19H,1,8-9,11-12H2,2-3H3,(H,20,21,22)
• InChIKey: NIMVFKILKNTTSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.706573
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19388182
• LogD (pH = 7.4): 1.7757354
• Log P: 3.2708552
• 摩尔折射率: 91.5868 cm^3
• 极化性: 35.275497 Å^3
• 极化表面积: 67.27 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: 2
• Log P: 3.37
• LOG S: -3.35
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 8