N-[2-(diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 88141
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: [nH]1c(c(c(c1C=O)C)C(=O)NCCN(CC)CC)C
• Canonical SMILES: CCN(CCNC(=O)c1c(C)[nH]c(c1C)C=O)CC
• InChI: InChI=1S/C14H23N3O2/c1-5-17(6-2)8-7-15-14(19)13-10(3)12(9-18)16-11(13)4/h9,16H,5-8H2,1-4H3,(H,15,19)
• InChIKey: BRZYBFNUINXZMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide
• 别名: N-(2-(Diethylamino)ethyl)-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide; 3-{[2-(Diethylamino)ethyl]carbamoyl}-2,4-dimethyl-5-formyl-1H-pyrrole; 4-{[2-(Diethylamino)ethyl]carbamoyl}-2,4-dimethyl-1H-pyrrole-2-carboxaldehyde; N-[2-(Diethylamino)ethyl]-2,4-dimethyl-5-formyl-1H-pyrrole-3-carboxamide

登记号

• CAS号: 356068-86-5
• MDL号: MFCD12913910
• PubChem SID: 162075173
• PubChem CID: 20761785

理论计算性质

• Acid pKa: 11.655143
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5533196
• LogD (pH = 7.4): 0.21528961
• Log P: 1.2051929
• 摩尔折射率: 78.9606 cm^3
• 极化性: 28.880096 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant/Keep Cold

产品相关信息

• 纯度: 95+%