6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-ethyl-5-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 732343
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(c(c2c(s1)ncnc2NCC)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCNc1ncnc2c1c(C)c(s2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C16H22N4O2S/c1-5-17-14-12-11(4)13(23-15(12)19-8-18-14)16(21)20-6-9(2)22-10(3)7-20/h8-10H,5-7H2,1-4H3,(H,17,18,19)/t9-,10+
• InChIKey: UTCPRBNQZXQOGL-AOOOYVTPSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-ethyl-5-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-ethyl-5-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: 6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-N-ethyl-5-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.504667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2742133
• LogD (pH = 7.4): 2.2757492
• Log P: 2.2757688
• 摩尔折射率: 92.8801 cm^3
• 极化性: 34.53149 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.29
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 1