1-{4-methyl-2-[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]pyrimidin-5-yl}ethan-1-one

• ChemBase编号: 633498
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c1(nc(c(cn1)C(=O)C)C)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(c1ncc(c(n1)C)C(=O)C)C
• InChI: InChI=1S/C14H18N6O/c1-9-12(10(2)21)7-18-14(19-9)20(4)8-11-5-16-13(15-3)17-6-11/h5-7H,8H2,1-4H3,(H,15,16,17)
• InChIKey: OTFYOKSFNYLIJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methyl-2-[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]pyrimidin-5-yl}ethan-1-one
• IUPAC传统名: 1-{4-methyl-2-[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]pyrimidin-5-yl}ethanone
• 别名: 1-[4-methyl-2-(methyl{[2-(methylamino)pyrimidin-5-yl]methyl}amino)pyrimidin-5-yl]ethanone

理论计算性质

JChem

• Acid pKa: 15.690578
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.47515124
• LogD (pH = 7.4): 0.4780726
• Log P: 0.47810993
• 摩尔折射率: 83.5079 cm^3
• 极化性: 29.669662 Å^3
• 极化表面积: 83.9 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: 1.29
• LOG S: -2.18
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5