1-methyl-5-phenyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 504114
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1(c(ccc1c1ccccc1)C(=O)NCCNc1cnccc1)C
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)NCCNc1cccnc1
• InChI: InChI=1S/C19H20N4O/c1-23-17(15-6-3-2-4-7-15)9-10-18(23)19(24)22-13-12-21-16-8-5-11-20-14-16/h2-11,14,21H,12-13H2,1H3,(H,22,24)
• InChIKey: ZWKAPFGFFGAQMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-phenyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: 1-methyl-5-phenyl-N-[2-(pyridin-3-ylamino)ethyl]pyrrole-2-carboxamide
• 别名: 1-methyl-5-phenyl-N-[2-(pyridin-3-ylamino)ethyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.776381
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6187172
• LogD (pH = 7.4): 1.8897951
• Log P: 1.8951765
• 摩尔折射率: 96.7057 cm^3
• 极化性: 37.11524 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.19
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6