4-(dimethylamino)-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid hydrochloride

• ChemBase编号: 247190
• 分子式: C10H13ClN4O2
• 平均质量: 256.68882
• 单一同位素质量: 256.07270336
• SMILES: c12c(n(c(c1)C(=O)O)C)ncnc2N(C)C.Cl
• Canonical SMILES: CN(c1ncnc2c1cc(n2C)C(=O)O)C.Cl
• InChI: InChI=1S/C10H12N4O2.ClH/c1-13(2)8-6-4-7(10(15)16)14(3)9(6)12-5-11-8;/h4-5H,1-3H3,(H,15,16);1H
• InChIKey: RBCRVBHDQRVJSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid hydrochloride
• IUPAC传统名: 4-(dimethylamino)-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid hydrochloride
• 别名: 4-(dimethylamino)-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid hydrochloride

登记号

• PubChem SID: 164303100
• PubChem CID: 71758164

理论计算性质

• Acid pKa: 3.1597753
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1875768
• LogD (pH = 7.4): -1.6498805
• Log P: -1.1769235
• 摩尔折射率: 60.5339 cm^3
• 极化性: 22.037592 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.333

产品相关信息

• 纯度: 95%