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

• ChemBase编号: 408031
• 分子式: C14H15N5O3S
• 平均质量: 333.3656
• 单一同位素质量: 333.08956037
• SMILES: c1(c(c2c(s1)ncnc2NCc1n[nH]c(c1)COC)C)C(=O)O
• Canonical SMILES: COCc1[nH]nc(c1)CNc1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C14H15N5O3S/c1-7-10-12(15-4-8-3-9(5-22-2)19-18-8)16-6-17-13(10)23-11(7)14(20)21/h3,6H,4-5H2,1-2H3,(H,18,19)(H,20,21)(H,15,16,17)
• InChIKey: DBYOTNHVXRIXKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.392562
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.75171316
• LogD (pH = 7.4): -1.8833706
• Log P: 1.0710322
• 摩尔折射率: 87.8262 cm^3
• 极化性: 32.024857 Å^3
• 极化表面积: 113.02 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: 3
• Log P: 1.32
• LOG S: -2.76
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 6