(2-methylpropyl)(pyridin-2-ylmethyl){[4-(pyrimidin-2-yloxy)phenyl]methyl}amine

• ChemBase编号: 417584
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(ncccn1)Oc1ccc(CN(Cc2ncccc2)CC(C)C)cc1
• Canonical SMILES: CC(CN(Cc1ccccn1)Cc1ccc(cc1)Oc1ncccn1)C
• InChI: InChI=1S/C21H24N4O/c1-17(2)14-25(16-19-6-3-4-11-22-19)15-18-7-9-20(10-8-18)26-21-23-12-5-13-24-21/h3-13,17H,14-16H2,1-2H3
• InChIKey: XMWDPIKNLQKWPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.610325
• LogD (pH = 7.4): 3.363679
• Log P: 4.0027814
• 摩尔折射率: 103.1295 cm^3
• 极化性: 40.15611 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -2.29
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 8