4-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase编号: 338824
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c12c(sc(c2C)C)ncnc1NC1CC(=O)N(C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)Nc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C15H20N4O2S/c1-9-10(2)22-15-13(9)14(16-8-17-15)18-11-6-12(20)19(7-11)4-5-21-3/h8,11H,4-7H2,1-3H3,(H,16,17,18)
• InChIKey: JZVLLMBPUHRINZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC传统名: 4-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)-1-(2-methoxyethyl)pyrrolidin-2-one
• 别名: 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(2-methoxyethyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.357996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7079933
• LogD (pH = 7.4): 1.7163053
• Log P: 1.7164123
• 摩尔折射率: 87.7641 cm^3
• 极化性: 32.80902 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.04
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5