N-[(4-ethoxyphenyl)methyl]-N-{[3-(pyrimidin-2-yloxy)phenyl]methyl}cyclopropanamine

• ChemBase编号: 510351
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N(C1CC1)(Cc1cc(Oc2ncccn2)ccc1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN(C1CC1)Cc1cccc(c1)Oc1ncccn1
• InChI: InChI=1S/C23H25N3O2/c1-2-27-21-11-7-18(8-12-21)16-26(20-9-10-20)17-19-5-3-6-22(15-19)28-23-24-13-4-14-25-23/h3-8,11-15,20H,2,9-10,16-17H2,1H3
• InChIKey: AYUAKYBAQSUFAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethoxyphenyl)methyl]-N-{[3-(pyrimidin-2-yloxy)phenyl]methyl}cyclopropanamine
• IUPAC传统名: N-[(4-ethoxyphenyl)methyl]-N-{[3-(pyrimidin-2-yloxy)phenyl]methyl}cyclopropanamine
• 别名: N-(4-ethoxybenzyl)-N-[3-(pyrimidin-2-yloxy)benzyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7809906
• LogD (pH = 7.4): 3.5475578
• Log P: 4.5593796
• 摩尔折射率: 110.4874 cm^3
• 极化性: 42.837765 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.19
• LOG S: -4.51
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 9