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

• ChemBase编号: 839834
• 分子式: C13H15N5OS
• 平均质量: 289.3561
• 单一同位素质量: 289.09973113
• SMILES: n1(c(=O)c2c(nc1)scc2)C(c1n(cnn1)CCC)C
• Canonical SMILES: CCCn1cnnc1C(n1cnc2c(c1=O)ccs2)C
• InChI: InChI=1S/C13H15N5OS/c1-3-5-17-8-15-16-11(17)9(2)18-7-14-12-10(13(18)19)4-6-20-12/h4,6-9H,3,5H2,1-2H3
• InChIKey: OQJHSHDMKDERIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
• 别名: 3-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]thieno[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): 1.28492
• LogD (pH = 7.4): 1.285339
• Log P: 1.2853444
• 摩尔折射率: 79.8356 cm^3
• 极化性: 28.386942 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.07
• LOG S: -2.68
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 4