6-tert-butyl-3-(1H-1,2,3,4-tetrazol-5-ylmethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 366567
• 分子式: C12H14N6OS
• 平均质量: 290.34416
• 单一同位素质量: 290.0949801
• SMILES: c12c(=O)n(cnc2cc(s1)C(C)(C)C)Cc1nnn[nH]1
• Canonical SMILES: O=c1n(cnc2c1sc(c2)C(C)(C)C)Cc1nnn[nH]1
• InChI: InChI=1S/C12H14N6OS/c1-12(2,3)8-4-7-10(20-8)11(19)18(6-13-7)5-9-14-16-17-15-9/h4,6H,5H2,1-3H3,(H,14,15,16,17)
• InChIKey: PGHVOMQJJRAOSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.097807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38188845
• LogD (pH = 7.4): -0.01096842
• Log P: 1.5922244
• 摩尔折射率: 79.3362 cm^3
• 极化性: 27.559092 Å^3
• 极化表面积: 87.13 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: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.88
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 3