N-[2-(dimethylamino)ethyl]-4-{[2-(3-methoxyphenyl)ethyl]amino}-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 325532
• 分子式: C22H29N5O2S
• 平均质量: 427.56296
• 单一同位素质量: 427.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)N(CCN(C)C)C
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)N(CCN(C)C)C
• InChI: InChI=1S/C22H29N5O2S/c1-15-18-20(23-10-9-16-7-6-8-17(13-16)29-5)24-14-25-21(18)30-19(15)22(28)27(4)12-11-26(2)3/h6-8,13-14H,9-12H2,1-5H3,(H,23,24,25)
• InChIKey: KKPRNBHYIJKULK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.011452
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.32220006
• LogD (pH = 7.4): 2.0790358
• Log P: 3.1784189
• 摩尔折射率: 124.0693 cm^3
• 极化性: 46.25696 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 3.65
• LOG S: -3.46
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7