3-{2-[(4-cyclopentylpyrimidin-2-yl)amino]-1-hydroxyethyl}phenol

• ChemBase编号: 834172
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1c(nccc1C1CCCC1)NCC(c1cc(O)ccc1)O
• Canonical SMILES: Oc1cccc(c1)C(CNc1nccc(n1)C1CCCC1)O
• InChI: InChI=1S/C17H21N3O2/c21-14-7-3-6-13(10-14)16(22)11-19-17-18-9-8-15(20-17)12-4-1-2-5-12/h3,6-10,12,16,21-22H,1-2,4-5,11H2,(H,18,19,20)
• InChIKey: XCUMBQCGYNRJQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-cyclopentylpyrimidin-2-yl)amino]-1-hydroxyethyl}phenol
• IUPAC传统名: 3-{2-[(4-cyclopentylpyrimidin-2-yl)amino]-1-hydroxyethyl}phenol
• 别名: 3-{2-[(4-cyclopentylpyrimidin-2-yl)amino]-1-hydroxyethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.361626
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.7787383
• LogD (pH = 7.4): 2.7873147
• Log P: 2.7921762
• 摩尔折射率: 86.6108 cm^3
• 极化性: 32.57418 Å^3
• 极化表面积: 78.27 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: 4
• 质子供体: 3
• Log P: 2.65
• LOG S: -3.07
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5