3-(1-hydroxypropan-2-yl)-6-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 661989
• 分子式: C15H14N2O2S
• 平均质量: 286.34886
• 单一同位素质量: 286.0775987
• SMILES: c12c(ncn(c1=O)C(CO)C)sc(c2)c1ccccc1
• Canonical SMILES: OCC(n1cnc2c(c1=O)cc(s2)c1ccccc1)C
• InChI: InChI=1S/C15H14N2O2S/c1-10(8-18)17-9-16-14-12(15(17)19)7-13(20-14)11-5-3-2-4-6-11/h2-7,9-10,18H,8H2,1H3
• InChIKey: YQTMSDOZKKOAHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-hydroxypropan-2-yl)-6-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-(1-hydroxypropan-2-yl)-6-phenylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-(2-hydroxy-1-methylethyl)-6-phenylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.087147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2650974
• LogD (pH = 7.4): 2.265258
• Log P: 2.2652602
• 摩尔折射率: 79.6932 cm^3
• 极化性: 30.75283 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.16
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3