2-[3-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)propyl]phenol

• ChemBase编号: 453984
• 分子式: C16H17N3OS
• 平均质量: 299.39068
• 单一同位素质量: 299.10923318
• SMILES: c12c(c(nc(n1)C)NCCCc1c(O)cccc1)ccs2
• Canonical SMILES: Cc1nc(NCCCc2ccccc2O)c2c(n1)scc2
• InChI: InChI=1S/C16H17N3OS/c1-11-18-15(13-8-10-21-16(13)19-11)17-9-4-6-12-5-2-3-7-14(12)20/h2-3,5,7-8,10,20H,4,6,9H2,1H3,(H,17,18,19)
• InChIKey: DYSRADVFGBGXLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)propyl]phenol
• IUPAC传统名: 2-[3-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)propyl]phenol
• 别名: 2-{3-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]propyl}phenol

理论计算性质

JChem

• Acid pKa: 10.29078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9535654
• LogD (pH = 7.4): 4.089233
• Log P: 4.0918407
• 摩尔折射率: 87.0962 cm^3
• 极化性: 32.599728 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: 3.98
• LOG S: -4.2
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5