1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 432827
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c12c(sc(c2C)C)ncnc1N1CC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C14H18N4OS/c1-8-9(2)20-14-11(8)12(16-7-17-14)18-5-4-10(6-18)13(19)15-3/h7,10H,4-6H2,1-3H3,(H,15,19)
• InChIKey: FPDQABVCCHTLDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-methylpyrrolidine-3-carboxamide
• 别名: 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.86
• LOG S: -2.91
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 81.2004 cm^3
• 极化性: 30.254923 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 15.603391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.349217
• LogD (pH = 7.4): 2.3561003
• Log P: 2.3561888