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

• ChemBase编号: 693297
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(OC)ccc1)C)C(=O)N1CCOCC1
• Canonical SMILES: COc1cccc(c1)CNc1ncnc2c1c(C)c(s2)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H22N4O3S/c1-13-16-18(21-11-14-4-3-5-15(10-14)26-2)22-12-23-19(16)28-17(13)20(25)24-6-8-27-9-7-24/h3-5,10,12H,6-9,11H2,1-2H3,(H,21,22,23)
• InChIKey: JPKKSZFMEUPKDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.50663
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6511977
• LogD (pH = 7.4): 2.6525948
• Log P: 2.6526127
• 摩尔折射率: 110.3697 cm^3
• 极化性: 41.111427 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: -4.2
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4