3-{5-ethyl-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}azepan-2-one

• ChemBase编号: 335271
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c12c(ncn(c1=O)C1C(=O)NCCCC1)sc(c2CC)C
• Canonical SMILES: CCc1c(C)sc2c1c(=O)n(cn2)C1CCCCNC1=O
• InChI: InChI=1S/C15H19N3O2S/c1-3-10-9(2)21-14-12(10)15(20)18(8-17-14)11-6-4-5-7-16-13(11)19/h8,11H,3-7H2,1-2H3,(H,16,19)
• InChIKey: HEACCYCRSJAXKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7035265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4556344
• LogD (pH = 7.4): 2.4557443
• Log P: 2.455746
• 摩尔折射率: 83.4511 cm^3
• 极化性: 30.60941 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 2