N-(2-methoxyethyl)-5-methyl-4-(methylamino)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 709119
• 分子式: C12H16N4O2S
• 平均质量: 280.34604
• 单一同位素质量: 280.09939677
• SMILES: c1(c(c2c(s1)ncnc2NC)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1sc2c(c1C)c(NC)ncn2
• InChI: InChI=1S/C12H16N4O2S/c1-7-8-10(13-2)15-6-16-12(8)19-9(7)11(17)14-4-5-18-3/h6H,4-5H2,1-3H3,(H,14,17)(H,13,15,16)
• InChIKey: YOLLLWJMFDFQLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-methyl-4-(methylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-methyl-4-(methylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-methoxyethyl)-5-methyl-4-(methylamino)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.59944
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0319873
• LogD (pH = 7.4): 1.0336385
• Log P: 1.0336596
• 摩尔折射率: 76.3662 cm^3
• 极化性: 27.918602 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -3.29
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 3