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

• ChemBase编号: 791561
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN(Cc1cnc(nc1)N)C
• Canonical SMILES: COc1cc(ccc1OC)c1oc(c(n1)CN(Cc1cnc(nc1)N)C)C
• InChI: InChI=1S/C19H23N5O3/c1-12-15(11-24(2)10-13-8-21-19(20)22-9-13)23-18(27-12)14-5-6-16(25-3)17(7-14)26-4/h5-9H,10-11H2,1-4H3,(H2,20,21,22)
• InChIKey: UMXCWRXBNVKIHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]pyrimidin-2-amine
• IUPAC传统名: 5-[({[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]pyrimidin-2-amine
• 别名: 5-{[{[2-(3,4-dimethoxyphenyl)-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: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.4127308
• LogD (pH = 7.4): 1.4405214
• Log P: 1.4978178
• 摩尔折射率: 113.8889 cm^3
• 极化性: 39.380013 Å^3
• 极化表面积: 99.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.81
• 极化表面积: 99.53 Å^2
• 可自由旋转的化学键: 7