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

• ChemBase编号: 661574
• 分子式: C21H26N4O4S
• 平均质量: 430.52054
• 单一同位素质量: 430.16747633
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1sc2c(c1C)c(NCCc1ccc(c(c1)OC)OC)ncn2
• InChI: InChI=1S/C21H26N4O4S/c1-13-17-19(22-8-7-14-5-6-15(28-3)16(11-14)29-4)24-12-25-21(17)30-18(13)20(26)23-9-10-27-2/h5-6,11-12H,7-10H2,1-4H3,(H,23,26)(H,22,24,25)
• InChIKey: PVXPMJFVOKHMTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.598652
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.7298906
• LogD (pH = 7.4): 2.7314317
• Log P: 2.7314515
• 摩尔折射率: 118.6602 cm^3
• 极化性: 44.297127 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: 3.09
• LOG S: -5.16
• 极化表面积: 94.6 Å^2
• 可自由旋转的化学键: 7