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

• ChemBase编号: 429962
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n1c(nccc1C1CCCC1)NCCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CCNc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C17H21N3O/c21-15-7-5-13(6-8-15)9-11-18-17-19-12-10-16(20-17)14-3-1-2-4-14/h5-8,10,12,14,21H,1-4,9,11H2,(H,18,19,20)
• InChIKey: VDUHKKCLYIOBRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.249468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6969657
• LogD (pH = 7.4): 3.71038
• Log P: 3.7111723
• 摩尔折射率: 85.4033 cm^3
• 极化性: 31.881992 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.63
• LOG S: -3.79
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5