5-[({[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]pyrimidin-2-amine

• ChemBase编号: 860499
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: c1(nc(c(o1)C)CN(Cc1cnc(nc1)N)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)CN(Cc1cnc(nc1)N)C)C
• InChI: InChI=1S/C18H20FN5O2/c1-11-16(10-24(2)9-12-7-21-18(20)22-8-12)23-17(26-11)14-5-4-13(25-3)6-15(14)19/h4-8H,9-10H2,1-3H3,(H2,20,21,22)
• InChIKey: OXWWNWQZIKPIDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]pyrimidin-2-amine
• IUPAC传统名: 5-[({[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]pyrimidin-2-amine
• 别名: 5-{[{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.580513
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.72976637
• LogD (pH = 7.4): 1.7431089
• Log P: 1.798191
• 摩尔折射率: 107.6421 cm^3
• 极化性: 36.543415 Å^3
• 极化表面积: 90.3 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: 1.86
• LOG S: -2.39
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 6