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

• ChemBase编号: 597335
• 分子式: C21H26N4O4S
• 平均质量: 430.52054
• 单一同位素质量: 430.16747633
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C21H26N4O4S/c1-13-16-19(23-11-14-7-5-8-15(28-3)17(14)29-4)24-12-25-21(16)30-18(13)20(26)22-9-6-10-27-2/h5,7-8,12H,6,9-11H2,1-4H3,(H,22,26)(H,23,24,25)
• InChIKey: JUSYOOPLGSUGQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.627739
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.5013144
• LogD (pH = 7.4): 2.5027318
• Log P: 2.50275
• 摩尔折射率: 118.7706 cm^3
• 极化性: 44.36963 Å^3
• 极化表面积: 94.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.79
• 极化表面积: 94.6 Å^2
• 可自由旋转的化学键: 7