2-{2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetic acid

• ChemBase编号: 696170
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)O)CN1CCN(CCC1)CC
• Canonical SMILES: CCN1CCCN(CC1)Cc1cc(ccc1OCC(=O)O)c1ncccn1
• InChI: InChI=1S/C20H26N4O3/c1-2-23-9-4-10-24(12-11-23)14-17-13-16(20-21-7-3-8-22-20)5-6-18(17)27-15-19(25)26/h3,5-8,13H,2,4,9-12,14-15H2,1H3,(H,25,26)
• InChIKey: VFFSNGSMFNMZMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetic acid
• IUPAC传统名: 2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxyacetic acid
• 别名: {2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-pyrimidin-2-ylphenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.136676
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0937146
• LogD (pH = 7.4): -1.0269614
• Log P: -1.0256419
• 摩尔折射率: 114.888 cm^3
• 极化性: 40.73282 Å^3
• 极化表面积: 78.79 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: 7
• 质子供体: 1
• Log P: 1.67
• LOG S: -5.4
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7