3-(1,4-dioxan-2-ylmethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 506033
• 分子式: C11H12N2O3S
• 平均质量: 252.28958
• 单一同位素质量: 252.05686325
• SMILES: c12c(=O)n(cnc1ccs2)CC1OCCOC1
• Canonical SMILES: O=c1n(cnc2c1scc2)CC1COCCO1
• InChI: InChI=1S/C11H12N2O3S/c14-11-10-9(1-4-17-10)12-7-13(11)5-8-6-15-2-3-16-8/h1,4,7-8H,2-3,5-6H2
• InChIKey: FBGJPNWAOKOCHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,4-dioxan-2-ylmethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-(1,4-dioxan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one
• 别名: 3-(1,4-dioxan-2-ylmethyl)thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6552739
• LogD (pH = 7.4): 0.65558636
• Log P: 0.65559036
• 摩尔折射率: 64.4742 cm^3
• 极化性: 23.641888 Å^3
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.21
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 2