4-{[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 367622
• 分子式: C15H17N5O3S
• 平均质量: 347.39218
• 单一同位素质量: 347.10521043
• SMILES: c12c(c(sc1ncnc2NC(c1n(ncc1)C)COC)C(=O)O)C
• Canonical SMILES: COCC(c1ccnn1C)Nc1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C15H17N5O3S/c1-8-11-13(16-7-17-14(11)24-12(8)15(21)22)19-9(6-23-3)10-4-5-18-20(10)2/h4-5,7,9H,6H2,1-3H3,(H,21,22)(H,16,17,19)
• InChIKey: NIVTUERXQAPHEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-{[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-{[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3832798
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.572882
• LogD (pH = 7.4): -1.7042115
• Log P: 1.2495995
• 摩尔折射率: 102.711 cm^3
• 极化性: 33.778706 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.78
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 6