5-acetyl-2,4-dimethyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-1H-pyrrole-3-carboxamide

• ChemBase编号: 744132
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCCNc1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)NCCNC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C17H22N4O2/c1-10-5-6-18-14(9-10)19-7-8-20-17(23)15-11(2)16(13(4)22)21-12(15)3/h5-6,9,21H,7-8H2,1-4H3,(H,18,19)(H,20,23)
• InChIKey: MMABEVACDFHUPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-2,4-dimethyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-2,4-dimethyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-2,4-dimethyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.516665
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.1259191
• LogD (pH = 7.4): 1.1887615
• Log P: 1.4827831
• 摩尔折射率: 92.7437 cm^3
• 极化性: 33.433758 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 1.52
• LOG S: -2.79
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6