4-{[2-(3-methoxyphenyl)ethyl]amino}-N,5-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 834321
• 分子式: C23H25N5O3S
• 平均质量: 451.5413
• 单一同位素质量: 451.16781069
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)N(C(c1nocc1)C)C
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C23H25N5O3S/c1-14-19-21(24-10-8-16-6-5-7-17(12-16)30-4)25-13-26-22(19)32-20(14)23(29)28(3)15(2)18-9-11-31-27-18/h5-7,9,11-13,15H,8,10H2,1-4H3,(H,24,25,26)
• InChIKey: IKZLSPYHVQEAPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-methoxyphenyl)ethyl]amino}-N,5-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(3-methoxyphenyl)ethyl]amino}-N,5-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[1-(3-isoxazolyl)ethyl]-4-{[2-(3-methoxyphenyl)ethyl]amino}-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 3.45
• LOG S: -5.51
• 极化表面积: 93.38 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.010847
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8974936
• LogD (pH = 7.4): 3.8990095
• Log P: 3.899029
• 摩尔折射率: 126.0765 cm^3
• 极化性: 46.65013 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 8