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

• ChemBase编号: 821637
• 分子式: C11H14N2O2S
• 平均质量: 238.30606
• 单一同位素质量: 238.0775987
• SMILES: c12c(ncn(c1=O)C(COC)C)sc(c2)C
• Canonical SMILES: COCC(n1cnc2c(c1=O)cc(s2)C)C
• InChI: InChI=1S/C11H14N2O2S/c1-7(5-15-3)13-6-12-10-9(11(13)14)4-8(2)16-10/h4,6-7H,5H2,1-3H3
• InChIKey: HLEAUFLVKKEPPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methoxypropan-2-yl)-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-(1-methoxypropan-2-yl)-6-methylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-(2-methoxy-1-methylethyl)-6-methylthieno[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): 1.9095981
• LogD (pH = 7.4): 1.910307
• Log P: 1.9103161
• 摩尔折射率: 64.5804 cm^3
• 极化性: 23.538164 Å^3
• 极化表面积: 41.9 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: 0
• Log P: 1.21
• LOG S: -1.97
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 3