N-{2-[(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)formamido]ethyl}acetamide

• ChemBase编号: 688751
• 分子式: C21H25N5O3S
• 平均质量: 427.5199
• 单一同位素质量: 427.16781069
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)NCCNC(=O)C
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)NCCNC(=O)C
• InChI: InChI=1S/C21H25N5O3S/c1-13-17-19(23-8-7-15-5-4-6-16(11-15)29-3)25-12-26-21(17)30-18(13)20(28)24-10-9-22-14(2)27/h4-6,11-12H,7-10H2,1-3H3,(H,22,27)(H,24,28)(H,23,25,26)
• InChIKey: WZGKMOJDNUJPLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)formamido]ethyl}acetamide
• IUPAC传统名: N-{2-[(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)formamido]ethyl}acetamide
• 别名: N-[2-(acetylamino)ethyl]-4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.459693
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.9563994
• LogD (pH = 7.4): 1.9579413
• Log P: 1.957961
• 摩尔折射率: 118.5471 cm^3
• 极化性: 44.129765 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.69
• LOG S: -4.8
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 8