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

• ChemBase编号: 568650
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1c(cc(o1)CN(Cc1cnc(nc1)N(C)C)C)c1ccncc1
• Canonical SMILES: CN(Cc1cnc(nc1)N(C)C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C17H20N6O/c1-22(2)17-19-9-13(10-20-17)11-23(3)12-15-8-16(21-24-15)14-4-6-18-7-5-14/h4-10H,11-12H2,1-3H3
• InChIKey: JQQJHIOKHGDKIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}pyrimidin-2-amine
• 别名: N,N-dimethyl-5-[(methyl{[3-(4-pyridinyl)-5-isoxazolyl]methyl}amino)methyl]-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.020630592
• LogD (pH = 7.4): 1.4355798
• Log P: 1.602385
• 摩尔折射率: 94.179 cm^3
• 极化性: 36.03905 Å^3
• 极化表面积: 71.18 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: 0
• Log P: 0.78
• LOG S: -1.22
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 6