2-(3-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 582809
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(N2CCN(Cc3cc(OCC(=O)N)ccc3)CC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C19H25N5O2/c1-2-16-11-19(22-14-21-16)24-8-6-23(7-9-24)12-15-4-3-5-17(10-15)26-13-18(20)25/h3-5,10-11,14H,2,6-9,12-13H2,1H3,(H2,20,25)
• InChIKey: WKNGAPYBRRKZFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.523647
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32757664
• LogD (pH = 7.4): 1.4334022
• Log P: 1.6691049
• 摩尔折射率: 101.7155 cm^3
• 极化性: 38.445953 Å^3
• 极化表面积: 84.58 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: 1.09
• LOG S: -2.72
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 7