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

• ChemBase编号: 751214
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c(OC)cccc1)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1sc2c(c1C)c(NCCc1ccccc1OC)ncn2
• InChI: InChI=1S/C20H24N4O3S/c1-13-16-18(21-9-8-14-6-4-5-7-15(14)27-3)23-12-24-20(16)28-17(13)19(25)22-10-11-26-2/h4-7,12H,8-11H2,1-3H3,(H,22,25)(H,21,23,24)
• InChIKey: IEKRQPAVKVAORB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.598652
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8875618
• LogD (pH = 7.4): 2.889103
• Log P: 2.8891227
• 摩尔折射率: 112.197 cm^3
• 极化性: 41.76044 Å^3
• 极化表面积: 85.37 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: 2
• Log P: 3.35
• LOG S: -5.33
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 7