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

• ChemBase编号: 652294
• 分子式: C13H16N2O2S
• 平均质量: 264.34334
• 单一同位素质量: 264.09324876
• SMILES: c12c(ncn(c1=O)CC1OCCCC1)sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(=O)n(cn2)CC1CCCCO1
• InChI: InChI=1S/C13H16N2O2S/c1-9-6-11-12(18-9)14-8-15(13(11)16)7-10-4-2-3-5-17-10/h6,8,10H,2-5,7H2,1H3
• InChIKey: MMHNDIYBWZZSPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-(oxan-2-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-methyl-3-(oxan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one
• 别名: 6-methyl-3-(tetrahydro-2H-pyran-2-ylmethyl)thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4030914
• LogD (pH = 7.4): 2.4038644
• Log P: 2.4038744
• 摩尔折射率: 71.9738 cm^3
• 极化性: 26.483868 Å^3
• 极化表面积: 41.9 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: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.56
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 2