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

• ChemBase编号: 692957
• 分子式: C14H10N6OS
• 平均质量: 310.3338
• 单一同位素质量: 310.06367997
• SMILES: c12c(ncn(c1=O)Cc1nnn[nH]1)sc(c2)c1ccccc1
• Canonical SMILES: O=c1n(cnc2c1cc(s2)c1ccccc1)Cc1nnn[nH]1
• InChI: InChI=1S/C14H10N6OS/c21-14-10-6-11(9-4-2-1-3-5-9)22-13(10)15-8-20(14)7-12-16-18-19-17-12/h1-6,8H,7H2,(H,16,17,18,19)
• InChIKey: PJNWCKSRWOYBGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0978303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3818917
• LogD (pH = 7.4): -0.010975736
• Log P: 1.5922166
• 摩尔折射率: 85.1823 cm^3
• 极化性: 31.136347 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: 0.93
• LOG S: -2.26
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 3