N-(2-methoxyethyl)-N,5-dimethyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 411250
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccccc1)C)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1sc2c(c1C)c(NCCc1ccccc1)ncn2)C
• InChI: InChI=1S/C20H24N4O2S/c1-14-16-18(21-10-9-15-7-5-4-6-8-15)22-13-23-19(16)27-17(14)20(25)24(2)11-12-26-3/h4-8,13H,9-12H2,1-3H3,(H,21,22,23)
• InChIKey: HNSLFRPJRQDOED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N,5-dimethyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N,5-dimethyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-methoxyethyl)-N,5-dimethyl-4-[(2-phenylethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.011503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.268929
• LogD (pH = 7.4): 3.2704506
• Log P: 3.27047
• 摩尔折射率: 110.6305 cm^3
• 极化性: 41.06651 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.65
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7