2,4-dimethyl-5-({2-[(pyridin-3-yl)amino]ethyl}carbamoyl)-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 664507
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: c1(c(c([nH]c1C)C(=O)NCCNc1cnccc1)C)C(=O)O
• Canonical SMILES: O=C(c1[nH]c(c(c1C)C(=O)O)C)NCCNc1cccnc1
• InChI: InChI=1S/C15H18N4O3/c1-9-12(15(21)22)10(2)19-13(9)14(20)18-7-6-17-11-4-3-5-16-8-11/h3-5,8,17,19H,6-7H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: IEIJJDXBYWTZBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-({2-[(pyridin-3-yl)amino]ethyl}carbamoyl)-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 2,4-dimethyl-5-{[2-(pyridin-3-ylamino)ethyl]carbamoyl}-1H-pyrrole-3-carboxylic acid
• 别名: 2,4-dimethyl-5-({[2-(pyridin-3-ylamino)ethyl]amino}carbonyl)-1H-pyrrole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.151789
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.9886109
• LogD (pH = 7.4): -2.451423
• Log P: -0.6932492
• 摩尔折射率: 84.2424 cm^3
• 极化性: 30.309727 Å^3
• 极化表面积: 107.11 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: 4
• 质子供体: 4
• Log P: 0.58
• LOG S: -1.9
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 6