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

• ChemBase编号: 823921
• 分子式: C17H17F2N5O
• 平均质量: 345.3465864
• 单一同位素质量: 345.14011663
• SMILES: n1c(oc(c1CN(Cc1cnc(nc1)N)C)C)c1cc(cc(c1)F)F
• Canonical SMILES: CN(Cc1nc(oc1C)c1cc(F)cc(c1)F)Cc1cnc(nc1)N
• InChI: InChI=1S/C17H17F2N5O/c1-10-15(9-24(2)8-11-6-21-17(20)22-7-11)23-16(25-10)12-3-13(18)5-14(19)4-12/h3-7H,8-9H2,1-2H3,(H2,20,21,22)
• InChIKey: LDKQUUILUUCNEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]pyrimidin-2-amine
• IUPAC传统名: 5-[({[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]pyrimidin-2-amine
• 别名: 5-{[{[2-(3,5-difluorophenyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.020315
• LogD (pH = 7.4): 2.0421855
• Log P: 2.0985641
• 摩尔折射率: 101.3953 cm^3
• 极化性: 33.723705 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.89
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5