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

• ChemBase编号: 532417
• 分子式: C12H13N5OS
• 平均质量: 275.32952
• 单一同位素质量: 275.08408106
• SMILES: c12c(ncn(c1=O)CCc1n(cnn1)C)c(cs2)C
• Canonical SMILES: Cn1cnnc1CCn1cnc2c(c1=O)scc2C
• InChI: InChI=1S/C12H13N5OS/c1-8-5-19-11-10(8)13-6-17(12(11)18)4-3-9-15-14-7-16(9)2/h5-7H,3-4H2,1-2H3
• InChIKey: VRUAUKCOCQHKBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 7-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-one
• 别名: 7-methyl-3-[2-(4-methyl-4H-1,2,4-triazol-3-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): 0.5535518
• LogD (pH = 7.4): 0.55412006
• Log P: 0.55412734
• 摩尔折射率: 76.4339 cm^3
• 极化性: 26.47407 Å^3
• 极化表面积: 63.38 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: -0.47
• LOG S: -2.12
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3