1-(5-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 611455
• 分子式: C12H13N3O2S
• 平均质量: 263.31552
• 单一同位素质量: 263.07284767
• SMILES: s1c(c2cc(ncn2)NCCO)ccc1C(=O)C
• Canonical SMILES: OCCNc1ncnc(c1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C12H13N3O2S/c1-8(17)10-2-3-11(18-10)9-6-12(13-4-5-16)15-7-14-9/h2-3,6-7,16H,4-5H2,1H3,(H,13,14,15)
• InChIKey: LQBGRVBZEAKKGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(5-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}thiophen-2-yl)ethanone
• 别名: 1-(5-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.773824
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.920907
• LogD (pH = 7.4): 0.9271002
• Log P: 0.92717975
• 摩尔折射率: 71.3629 cm^3
• 极化性: 27.355982 Å^3
• 极化表面积: 75.11 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: 0.86
• LOG S: -1.85
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5