5-[({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)methyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 573808
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C15H16N4O2S/c1-8-9(2)22-15-12(8)13(18-7-19-15)17-6-10-4-5-11(21-10)14(20)16-3/h4-5,7H,6H2,1-3H3,(H,16,20)(H,17,18,19)
• InChIKey: HZVZEEMKKWSSGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.805639
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.290623
• LogD (pH = 7.4): 2.2986736
• Log P: 2.2987773
• 摩尔折射率: 87.4759 cm^3
• 极化性: 31.733847 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.22
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 4