3-(1,4-dioxan-2-ylmethyl)-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 831223
• 分子式: C12H14N2O3S
• 平均质量: 266.31616
• 单一同位素质量: 266.07251332
• SMILES: c12c(=O)n(cnc1scc2C)CC1OCCOC1
• Canonical SMILES: Cc1csc2c1c(=O)n(CC1COCCO1)cn2
• InChI: InChI=1S/C12H14N2O3S/c1-8-6-18-11-10(8)12(15)14(7-13-11)4-9-5-16-2-3-17-9/h6-7,9H,2-5H2,1H3
• InChIKey: IHWRFCFWNWJWRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,4-dioxan-2-ylmethyl)-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-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): 1.2021132
• LogD (pH = 7.4): 1.2025626
• Log P: 1.2025683
• 摩尔折射率: 68.8912 cm^3
• 极化性: 25.391743 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: 0.33
• LOG S: -2.74
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 2