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

• ChemBase编号: 743062
• 分子式: C20H24N4O4S
• 平均质量: 416.49396
• 单一同位素质量: 416.15182627
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)NCC(O)C
• Canonical SMILES: COc1c(cccc1OC)CNc1ncnc2c1c(C)c(s2)C(=O)NCC(O)C
• InChI: InChI=1S/C20H24N4O4S/c1-11(25)8-22-19(26)17-12(2)15-18(23-10-24-20(15)29-17)21-9-13-6-5-7-14(27-3)16(13)28-4/h5-7,10-11,25H,8-9H2,1-4H3,(H,22,26)(H,21,23,24)
• InChIKey: SILCZNWHYFSMHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.511541
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.2148046
• LogD (pH = 7.4): 2.2162206
• Log P: 2.2162387
• 摩尔折射率: 113.5728 cm^3
• 极化性: 42.46511 Å^3
• 极化表面积: 105.6 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: 6
• 质子供体: 3
• Log P: 2.13
• LOG S: -4.45
• 极化表面积: 105.6 Å^2
• 可自由旋转的化学键: 6