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

• ChemBase编号: 753920
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN(Cc1cnc(nc1)N)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1)Cc1cnc(nc1)N
• InChI: InChI=1S/C23H23N5O2/c1-16-21(15-28(2)14-17-12-25-23(24)26-13-17)27-22(29-16)18-7-6-10-20(11-18)30-19-8-4-3-5-9-19/h3-13H,14-15H2,1-2H3,(H2,24,25,26)
• InChIKey: AGPVQXDGEKDBGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.580513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.23137
• LogD (pH = 7.4): 3.2565565
• Log P: 3.3134475
• 摩尔折射率: 127.2033 cm^3
• 极化性: 44.668957 Å^3
• 极化表面积: 90.3 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: 6
• 质子供体: 1
• Log P: 4.25
• LOG S: -4.75
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 7