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

• ChemBase编号: 320649
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nc(c(o1)C)CN(Cc1cnc(nc1)N)C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1oc(c(n1)CN(Cc1cnc(nc1)N)C)C
• InChI: InChI=1S/C20H25N5O2/c1-12-13(2)18(26-5)7-6-16(12)19-24-17(14(3)27-19)11-25(4)10-15-8-22-20(21)23-9-15/h6-9H,10-11H2,1-5H3,(H2,21,22,23)
• InChIKey: ZMQLEAJBSUMYGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]pyrimidin-2-amine
• IUPAC传统名: 5-[({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]pyrimidin-2-amine
• 别名: 5-{[{[2-(4-methoxy-2,3-dimethylphenyl)-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): 1.594419
• LogD (pH = 7.4): 2.6246524
• Log P: 2.6823318
• 摩尔折射率: 117.5081 cm^3
• 极化性: 40.381203 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: 3.1
• LOG S: -3.52
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 6