5-methyl-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 722453
• 分子式: C13H13N5OS
• 平均质量: 287.34022
• 单一同位素质量: 287.08408106
• SMILES: c12c(=O)n(cnc1scc2C)Cc1n2c(nn1)CCC2
• Canonical SMILES: Cc1csc2c1c(=O)n(cn2)Cc1nnc2n1CCC2
• InChI: InChI=1S/C13H13N5OS/c1-8-6-20-12-11(8)13(19)17(7-14-12)5-10-16-15-9-3-2-4-18(9)10/h6-7H,2-5H2,1H3
• InChIKey: DBXNBFRDLQNXJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5-methyl-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}thieno[2,3-d]pyrimidin-4-one
• 别名: 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-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): 0.7002035
• LogD (pH = 7.4): 0.70073205
• Log P: 0.70073885
• 摩尔折射率: 78.4463 cm^3
• 极化性: 27.522451 Å^3
• 极化表面积: 63.38 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: -0.28
• LOG S: -2.37
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 2