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

• ChemBase编号: 732932
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(OC)cccc1)C)C(=O)N1CCOCC1
• Canonical SMILES: COc1ccccc1CNc1ncnc2c1c(C)c(s2)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H22N4O3S/c1-13-16-18(21-11-14-5-3-4-6-15(14)26-2)22-12-23-19(16)28-17(13)20(25)24-7-9-27-10-8-24/h3-6,12H,7-11H2,1-2H3,(H,21,22,23)
• InChIKey: URQVLRUTGXXGAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.359
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6512003
• LogD (pH = 7.4): 2.6525948
• Log P: 2.6526127
• 摩尔折射率: 110.3697 cm^3
• 极化性: 41.111633 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.36
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4