2-{1-[(4-cyclopentylpyrimidin-2-yl)amino]ethyl}phenol

• ChemBase编号: 358555
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(nc(C2CCCC2)ccn1)NC(c1c(O)cccc1)C
• Canonical SMILES: CC(c1ccccc1O)Nc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C17H21N3O/c1-12(14-8-4-5-9-16(14)21)19-17-18-11-10-15(20-17)13-6-2-3-7-13/h4-5,8-13,21H,2-3,6-7H2,1H3,(H,18,19,20)
• InChIKey: DBKYQEXMASFUAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-cyclopentylpyrimidin-2-yl)amino]ethyl}phenol
• IUPAC传统名: 2-{1-[(4-cyclopentylpyrimidin-2-yl)amino]ethyl}phenol
• 别名: 2-{1-[(4-cyclopentylpyrimidin-2-yl)amino]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.201789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8270092
• LogD (pH = 7.4): 3.8321733
• Log P: 3.839086
• 摩尔折射率: 85.0671 cm^3
• 极化性: 31.956993 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.56
• LOG S: -3.73
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4