6-methyl-3-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 336462
• 分子式: C11H12N6OS
• 平均质量: 276.31758
• 单一同位素质量: 276.07933003
• SMILES: c12c(ncn(c1=O)CCCc1nnn[nH]1)sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(=O)n(cn2)CCCc1nnn[nH]1
• InChI: InChI=1S/C11H12N6OS/c1-7-5-8-10(19-7)12-6-17(11(8)18)4-2-3-9-13-15-16-14-9/h5-6H,2-4H2,1H3,(H,13,14,15,16)
• InChIKey: XPQDDQKIFRDHCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-methyl-3-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]thieno[2,3-d]pyrimidin-4-one
• 别名: 6-methyl-3-[3-(1H-tetrazol-5-yl)propyl]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 4.446327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13487002
• LogD (pH = 7.4): -0.47310814
• Log P: 0.96811193
• 摩尔折射率: 74.7727 cm^3
• 极化性: 25.745226 Å^3
• 极化表面积: 87.13 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: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.56
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4