[(3-ethoxyphenyl)methyl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine

• ChemBase编号: 681589
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c(ncc(c1C)C(NCc1cc(OCC)ccc1)C)c1ccncc1
• Canonical SMILES: CCOc1cccc(c1)CNC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C21H24N4O/c1-4-26-19-7-5-6-17(12-19)13-23-15(2)20-14-24-21(25-16(20)3)18-8-10-22-11-9-18/h5-12,14-15,23H,4,13H2,1-3H3
• InChIKey: HSROPUUNMBYMID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethoxyphenyl)methyl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• IUPAC传统名: [(3-ethoxyphenyl)methyl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• 别名: (3-ethoxybenzyl){1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4105575
• LogD (pH = 7.4): 2.148611
• Log P: 3.1790836
• 摩尔折射率: 114.0592 cm^3
• 极化性: 40.710873 Å^3
• 极化表面积: 59.93 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: 1
• Log P: 2.13
• LOG S: -4.2
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5