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

• ChemBase编号: 645954
• 分子式: C14H16N4OS
• 平均质量: 288.36804
• 单一同位素质量: 288.10448215
• SMILES: c12c(=O)n(cnc2cc(s1)C(C)(C)C)Cc1ncc[nH]1
• Canonical SMILES: O=c1n(cnc2c1sc(c2)C(C)(C)C)Cc1ncc[nH]1
• InChI: InChI=1S/C14H16N4OS/c1-14(2,3)10-6-9-12(20-10)13(19)18(8-17-9)7-11-15-4-5-16-11/h4-6,8H,7H2,1-3H3,(H,15,16)
• InChIKey: FTMPLMUPOOLYQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.596385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2277724
• LogD (pH = 7.4): 2.0287366
• Log P: 2.2179644
• 摩尔折射率: 80.0304 cm^3
• 极化性: 29.222448 Å^3
• 极化表面积: 61.35 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.78
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3