2-amino-1-(3,5-dimethoxyphenyl)-4,5-dimethyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 264063
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(c(c(c(n1c1cc(cc(c1)OC)OC)C)C)C#N)N
• Canonical SMILES: COc1cc(OC)cc(c1)n1c(C)c(c(c1N)C#N)C
• InChI: InChI=1S/C15H17N3O2/c1-9-10(2)18(15(17)14(9)8-16)11-5-12(19-3)7-13(6-11)20-4/h5-7H,17H2,1-4H3
• InChIKey: XMTMRTPZQIRCGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-(3,5-dimethoxyphenyl)-4,5-dimethyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 2-amino-1-(3,5-dimethoxyphenyl)-4,5-dimethylpyrrole-3-carbonitrile
• 别名: 2-amino-1-(3,5-dimethoxyphenyl)-4,5-dimethyl-1H-pyrrole-3-carbonitrile

登记号

• MDL号: MFCD12653325
• PubChem SID: 164319973
• PubChem CID: 43336914

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5125831
• LogD (pH = 7.4): 1.5125998
• Log P: 1.5126
• 摩尔折射率: 88.603 cm^3
• 极化性: 29.843412 Å^3
• 极化表面积: 73.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 166 - 168°C
• 疏水性(logP): 3.34

产品相关信息

• 纯度: 95%