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

• ChemBase编号: 579812
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c1(c(c2c(s1)ncnc2NCc1noc(c1)CC(C)C)C)C(=O)O
• Canonical SMILES: CC(Cc1onc(c1)CNc1ncnc2c1c(C)c(s2)C(=O)O)C
• InChI: InChI=1S/C16H18N4O3S/c1-8(2)4-11-5-10(20-23-11)6-17-14-12-9(3)13(16(21)22)24-15(12)19-7-18-14/h5,7-8H,4,6H2,1-3H3,(H,21,22)(H,17,18,19)
• InChIKey: NWDOCBDSQOJEAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}amino)thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 5-methyl-4-({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}amino)thieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-{[(5-isobutylisoxazol-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3876584
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9665561
• LogD (pH = 7.4): -0.16510156
• Log P: 2.8009987
• 摩尔折射率: 92.9595 cm^3
• 极化性: 34.08841 Å^3
• 极化表面积: 101.14 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: 3.38
• LOG S: -4.61
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 6