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

• ChemBase编号: 511392
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(OC)cccc1)C)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccccc1OC)C
• InChI: InChI=1S/C20H24N4O3S/c1-13-16-18(21-11-14-7-5-6-8-15(14)27-4)22-12-23-19(16)28-17(13)20(25)24(2)9-10-26-3/h5-8,12H,9-11H2,1-4H3,(H,21,22,23)
• InChIKey: ZABADXAFWGODIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.359333
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8227215
• LogD (pH = 7.4): 2.8241196
• Log P: 2.8241374
• 摩尔折射率: 112.3387 cm^3
• 极化性: 41.832188 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.21
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6