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

• ChemBase编号: 687833
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c12c(c(sc1ncnc2NC(Cn1nc(cc1C)C)C)C(=O)O)C
• Canonical SMILES: CC(Nc1ncnc2c1c(C)c(s2)C(=O)O)Cn1nc(cc1C)C
• InChI: InChI=1S/C16H19N5O2S/c1-8-5-10(3)21(20-8)6-9(2)19-14-12-11(4)13(16(22)23)24-15(12)18-7-17-14/h5,7,9H,6H2,1-4H3,(H,22,23)(H,17,18,19)
• InChIKey: AWGNCRDMDBYLSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-{[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1401603
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3167787
• LogD (pH = 7.4): -0.8121617
• Log P: 1.6125182
• 摩尔折射率: 105.7562 cm^3
• 极化性: 34.727043 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: 3.49
• LOG S: -4.7
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5