3-(1,3-dioxolan-2-ylmethyl)-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 832290
• 分子式: C11H12N2O3S
• 平均质量: 252.28958
• 单一同位素质量: 252.05686325
• SMILES: c12c(ncn(c1=O)CC1OCCO1)sc(c2)C
• Canonical SMILES: Cc1cc2c(s1)ncn(c2=O)CC1OCCO1
• InChI: InChI=1S/C11H12N2O3S/c1-7-4-8-10(17-7)12-6-13(11(8)14)5-9-15-2-3-16-9/h4,6,9H,2-3,5H2,1H3
• InChIKey: REDZXNPWCLZXJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-dioxolan-2-ylmethyl)-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-(1,3-dioxolan-2-ylmethyl)-6-methylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-(1,3-dioxolan-2-ylmethyl)-6-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): 1.6007838
• LogD (pH = 7.4): 1.6011145
• Log P: 1.6011187
• 摩尔折射率: 63.9737 cm^3
• 极化性: 23.57401 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: 0.63
• LOG S: -1.58
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 2