5-methyl-4-{[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 644636
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c12c(c(sc1ncnc2NC(c1n(ccn1)C)C(C)C)C(=O)O)C
• Canonical SMILES: CC(C(c1nccn1C)Nc1ncnc2c1c(C)c(s2)C(=O)O)C
• InChI: InChI=1S/C16H19N5O2S/c1-8(2)11(14-17-5-6-21(14)4)20-13-10-9(3)12(16(22)23)24-15(10)19-7-18-13/h5-8,11H,1-4H3,(H,22,23)(H,18,19,20)
• InChIKey: ZXFCLAGSQRSRHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 5-methyl-4-{[2-methyl-1-(1-methylimidazol-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 5-methyl-4-{[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3706882
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6094726
• LogD (pH = 7.4): 0.35985255
• Log P: 1.6893637
• 摩尔折射率: 93.8844 cm^3
• 极化性: 34.883522 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.88
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5