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

• ChemBase编号: 595434
• 分子式: C22H28N4O4S
• 平均质量: 444.54712
• 单一同位素质量: 444.1831264
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1sc2c(c1C)c(NCCc1ccc(c(c1)OC)OC)ncn2
• InChI: InChI=1S/C22H28N4O4S/c1-14-18-20(23-10-8-15-6-7-16(29-3)17(12-15)30-4)25-13-26-22(18)31-19(14)21(27)24-9-5-11-28-2/h6-7,12-13H,5,8-11H2,1-4H3,(H,24,27)(H,23,25,26)
• InChIKey: JLGGQDCALJEGKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6294365
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.789849
• LogD (pH = 7.4): 2.7913914
• Log P: 2.7914112
• 摩尔折射率: 123.5256 cm^3
• 极化性: 46.13197 Å^3
• 极化表面积: 94.6 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.4
• LOG S: -5.53
• 极化表面积: 94.6 Å^2
• 可自由旋转的化学键: 8