3-(2-{6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 407571
• 分子式: C11H11N5O2S
• 平均质量: 277.30234
• 单一同位素质量: 277.06334562
• SMILES: c12c(ncn(c1=O)CCc1[nH]c(=O)[nH]n1)sc(c2)C
• Canonical SMILES: Cc1cc2c(s1)ncn(c2=O)CCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C11H11N5O2S/c1-6-4-7-9(19-6)12-5-16(10(7)17)3-2-8-13-11(18)15-14-8/h4-5H,2-3H2,1H3,(H2,13,14,15,18)
• InChIKey: IJURPBOCENZAON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(2-{6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl}ethyl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 6-methyl-3-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.554438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.91781014
• LogD (pH = 7.4): 0.89205664
• Log P: 0.91919994
• 摩尔折射率: 70.424 cm^3
• 极化性: 25.306952 Å^3
• 极化表面积: 86.16 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: 2
• Log P: 0.11
• LOG S: -2.63
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 3