2-methoxy-5-[2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]phenol

• ChemBase编号: 330722
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: c12c(c(nc(n1)C)NCCc1cc(c(cc1)OC)O)ccs2
• Canonical SMILES: COc1ccc(cc1O)CCNc1nc(C)nc2c1ccs2
• InChI: InChI=1S/C16H17N3O2S/c1-10-18-15(12-6-8-22-16(12)19-10)17-7-5-11-3-4-14(21-2)13(20)9-11/h3-4,6,8-9,20H,5,7H2,1-2H3,(H,17,18,19)
• InChIKey: RCJLRFVBAPVARX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-[2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]phenol
• IUPAC传统名: 2-methoxy-5-[2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]phenol
• 别名: 2-methoxy-5-{2-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 10.022293
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3380454
• LogD (pH = 7.4): 3.4724483
• Log P: 3.4755175
• 摩尔折射率: 88.9584 cm^3
• 极化性: 33.282753 Å^3
• 极化表面积: 67.27 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: 2
• Log P: 3.5
• LOG S: -4.49
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 5