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

• ChemBase编号: 691971
• 分子式: C17H16N2O3S
• 平均质量: 328.38554
• 单一同位素质量: 328.08816338
• SMILES: c12c(ncn(c1=O)C(C1Oc3c(OC1)cccc3)C)sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(=O)n(cn2)C(C1COc2c(O1)cccc2)C
• InChI: InChI=1S/C17H16N2O3S/c1-10-7-12-16(23-10)18-9-19(17(12)20)11(2)15-8-21-13-5-3-4-6-14(13)22-15/h3-7,9,11,15H,8H2,1-2H3
• InChIKey: PMJVWDMYROWNNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-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): 3.3313735
• LogD (pH = 7.4): 3.3319054
• Log P: 3.331912
• 摩尔折射率: 88.2535 cm^3
• 极化性: 33.048862 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: 2.93
• LOG S: -4.1
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 2