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

• ChemBase编号: 503159
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c(OC)cccc1)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1ccccc1CCNc1ncnc2c1c(C)c(s2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C23H28N4O3S/c1-14-11-27(12-15(2)30-14)23(28)20-16(3)19-21(25-13-26-22(19)31-20)24-10-9-17-7-5-6-8-18(17)29-4/h5-8,13-15H,9-12H2,1-4H3,(H,24,25,26)/t14-,15+
• InChIKey: GHXSOQZBZMNKDO-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.004711
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7728875
• LogD (pH = 7.4): 3.7744045
• Log P: 3.7744238
• 摩尔折射率: 123.9623 cm^3
• 极化性: 46.549522 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.18
• LOG S: -6.09
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5