methyl[1-(4-methylpyridin-2-yl)propan-2-yl]{[3-(pyrimidin-2-yloxy)phenyl]methyl}amine

• ChemBase编号: 335974
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(ncccn1)Oc1cc(CN(C(Cc2nccc(c2)C)C)C)ccc1
• Canonical SMILES: Cc1ccnc(c1)CC(N(Cc1cccc(c1)Oc1ncccn1)C)C
• InChI: InChI=1S/C21H24N4O/c1-16-8-11-22-19(12-16)13-17(2)25(3)15-18-6-4-7-20(14-18)26-21-23-9-5-10-24-21/h4-12,14,17H,13,15H2,1-3H3
• InChIKey: GXAHGHLOOPHRHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(4-methylpyridin-2-yl)propan-2-yl]{[3-(pyrimidin-2-yloxy)phenyl]methyl}amine
• IUPAC传统名: methyl[1-(4-methylpyridin-2-yl)propan-2-yl]{[3-(pyrimidin-2-yloxy)phenyl]methyl}amine
• 别名: N-methyl-1-(4-methylpyridin-2-yl)-N-[3-(pyrimidin-2-yloxy)benzyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6806045
• LogD (pH = 7.4): 2.3026607
• Log P: 3.925487
• 摩尔折射率: 103.5447 cm^3
• 极化性: 40.000175 Å^3
• 极化表面积: 51.14 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: 5
• 质子供体: 0
• Log P: 3.03
• LOG S: -2.02
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 7