N-[(2-methoxyphenyl)methyl]-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 380271
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(OC)cccc1)C)C(=O)N1CCCC1
• Canonical SMILES: COc1ccccc1CNc1ncnc2c1c(C)c(s2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H22N4O2S/c1-13-16-18(21-11-14-7-3-4-8-15(14)26-2)22-12-23-19(16)27-17(13)20(25)24-9-5-6-10-24/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,21,22,23)
• InChIKey: LFFYZYMPLWKMGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-(2-methoxybenzyl)-5-methyl-6-(1-pyrrolidinylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.359207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2754958
• LogD (pH = 7.4): 3.2768927
• Log P: 3.2769105
• 摩尔折射率: 108.8362 cm^3
• 极化性: 40.399254 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.16
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4