5-methyl-N-(pyridin-4-ylmethyl)-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 568319
• 分子式: C21H21N5OS2
• 平均质量: 423.55434
• 单一同位素质量: 423.11875232
• SMILES: c12c(c(sc1ncnc2NC(c1sccc1)CC)C(=O)NCc1ccncc1)C
• Canonical SMILES: CCC(c1cccs1)Nc1ncnc2c1c(C)c(s2)C(=O)NCc1ccncc1
• InChI: InChI=1S/C21H21N5OS2/c1-3-15(16-5-4-10-28-16)26-19-17-13(2)18(29-21(17)25-12-24-19)20(27)23-11-14-6-8-22-9-7-14/h4-10,12,15H,3,11H2,1-2H3,(H,23,27)(H,24,25,26)
• InChIKey: WRLHZULEOHOHRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(pyridin-4-ylmethyl)-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-N-(pyridin-4-ylmethyl)-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-N-(4-pyridinylmethyl)-4-{[1-(2-thienyl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.552155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0528708
• LogD (pH = 7.4): 4.16225
• Log P: 4.1638875
• 摩尔折射率: 118.2237 cm^3
• 极化性: 44.118885 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.68
• LOG S: -5.65
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6