7-methyl-3-[2-(piperazin-1-yl)ethyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 351164
• 分子式: C13H18N4OS
• 平均质量: 278.37322
• 单一同位素质量: 278.12013222
• SMILES: c12c(ncn(c1=O)CCN1CCNCC1)c(cs2)C
• Canonical SMILES: Cc1csc2c1ncn(c2=O)CCN1CCNCC1
• InChI: InChI=1S/C13H18N4OS/c1-10-8-19-12-11(10)15-9-17(13(12)18)7-6-16-4-2-14-3-5-16/h8-9,14H,2-7H2,1H3
• InChIKey: JNFBDZMKZAFJMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[2-(piperazin-1-yl)ethyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 7-methyl-3-[2-(piperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-one
• 别名: 7-methyl-3-(2-piperazin-1-ylethyl)thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2622995
• LogD (pH = 7.4): -0.9490775
• Log P: 0.8574368
• 摩尔折射率: 78.5017 cm^3
• 极化性: 28.806429 Å^3
• 极化表面积: 47.94 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.71
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3