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

• ChemBase编号: 485786
• 分子式: C13H18N4OS
• 平均质量: 278.37322
• 单一同位素质量: 278.12013222
• SMILES: c12c(=O)n(cnc1ccs2)CCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C13H18N4OS/c1-15-3-5-16(6-4-15)7-8-17-10-14-11-2-9-19-12(11)13(17)18/h2,9-10H,3-8H2,1H3
• InChIKey: PWDDSIMZUQAXHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methylpiperazin-1-yl)ethyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-(4-methylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-one
• 别名: 3-[2-(4-methylpiperazin-1-yl)ethyl]thieno[3,2-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): -1.8971186
• LogD (pH = 7.4): -0.122602396
• Log P: 0.72706336
• 摩尔折射率: 78.7552 cm^3
• 极化性: 28.888672 Å^3
• 极化表面积: 39.15 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: 0
• Log P: -0.43
• LOG S: -2.17
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3