5-({6-tert-butyl-4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 770566
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c12c(=O)n(cnc2cc(s1)C(C)(C)C)CC1NC(=O)CC1
• Canonical SMILES: CC(c1sc2c(c1)ncn(c2=O)CC1CCC(=O)N1)(C)C
• InChI: InChI=1S/C15H19N3O2S/c1-15(2,3)11-6-10-13(21-11)14(20)18(8-16-10)7-9-4-5-12(19)17-9/h6,8-9H,4-5,7H2,1-3H3,(H,17,19)
• InChIKey: HCGHZYJMXGNYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({6-tert-butyl-4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({6-tert-butyl-4-oxothieno[3,2-d]pyrimidin-3-yl}methyl)pyrrolidin-2-one
• 别名: 6-tert-butyl-3-[(5-oxopyrrolidin-2-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 13.793578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8471628
• LogD (pH = 7.4): 1.8474243
• Log P: 1.8474277
• 摩尔折射率: 83.0951 cm^3
• 极化性: 30.683075 Å^3
• 极化表面积: 61.77 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: 1.2
• LOG S: -2.45
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3