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

• ChemBase编号: 727425
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1sc2c(c1C)c(NCCc1cccc(c1)OC)ncn2
• InChI: InChI=1S/C20H24N4O3S/c1-13-16-18(21-8-7-14-5-4-6-15(11-14)27-3)23-12-24-20(16)28-17(13)19(25)22-9-10-26-2/h4-6,11-12H,7-10H2,1-3H3,(H,22,25)(H,21,23,24)
• InChIKey: HNKMIGKSIODENM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-methoxyethyl)-4-{[2-(3-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: 41.75958 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: -5.18
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 7