4-{1-hydroxy-2-[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethyl}phenol

• ChemBase编号: 712510
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(c2sccc2ncn1)N1CCC(NCC(c2ccc(cc2)O)O)CC1
• Canonical SMILES: Oc1ccc(cc1)C(CNC1CCN(CC1)c1ncnc2c1scc2)O
• InChI: InChI=1S/C19H22N4O2S/c24-15-3-1-13(2-4-15)17(25)11-20-14-5-8-23(9-6-14)19-18-16(7-10-26-18)21-12-22-19/h1-4,7,10,12,14,17,20,24-25H,5-6,8-9,11H2
• InChIKey: TYSMRPYKRZTHSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-hydroxy-2-[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethyl}phenol
• IUPAC传统名: 4-{1-hydroxy-2-[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethyl}phenol
• 别名: 4-{1-hydroxy-2-[(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)amino]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.134149
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7277062
• LogD (pH = 7.4): 0.39237276
• Log P: 1.7090433
• 摩尔折射率: 103.1449 cm^3
• 极化性: 40.35088 Å^3
• 极化表面积: 81.51 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: 5
• 质子供体: 3
• Log P: 2.4
• LOG S: -2.36
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5