2-[3-(3-{7-methylthieno[3,2-d]pyrimidin-4-yl}phenyl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 714008
• 分子式: C18H16N4OS
• 平均质量: 336.41084
• 单一同位素质量: 336.10448215
• SMILES: c12scc(c1ncnc2c1cc(c2nn(cc2)CCO)ccc1)C
• Canonical SMILES: OCCn1ccc(n1)c1cccc(c1)c1ncnc2c1scc2C
• InChI: InChI=1S/C18H16N4OS/c1-12-10-24-18-16(12)19-11-20-17(18)14-4-2-3-13(9-14)15-5-6-22(21-15)7-8-23/h2-6,9-11,23H,7-8H2,1H3
• InChIKey: PYPVNLVRYIXOMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-{7-methylthieno[3,2-d]pyrimidin-4-yl}phenyl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-(3-{7-methylthieno[3,2-d]pyrimidin-4-yl}phenyl)pyrazol-1-yl]ethanol
• 别名: 2-{3-[3-(7-methylthieno[3,2-d]pyrimidin-4-yl)phenyl]-1H-pyrazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.399368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6288202
• LogD (pH = 7.4): 3.6289399
• Log P: 3.6289413
• 摩尔折射率: 105.4557 cm^3
• 极化性: 39.464855 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.4
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4