2-[3-methoxy-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-amine dihydrobromide

• ChemBase编号: 223081
• 分子式: C19H25Br2N5O2
• 平均质量: 515.2421
• 单一同位素质量: 513.03749907
• SMILES: c1(c2nc3c(n2C)ccc(c3)N)c(c(cn1C)C(=O)N1CCCC1)OC.Br.Br
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)N)C)C(=O)N1CCCC1.Br.Br
• InChI: InChI=1S/C19H23N5O2.2BrH/c1-22-11-13(19(25)24-8-4-5-9-24)17(26-3)16(22)18-21-14-10-12(20)6-7-15(14)23(18)2;;/h6-7,10-11H,4-5,8-9,20H2,1-3H3;2*1H
• InChIKey: YIYLOINHSUYLFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methoxy-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-1-methyl-1H-1,3-benzodiazol-5-amine dihydrobromide
• IUPAC传统名: 2-[3-methoxy-1-methyl-4-(pyrrolidine-1-carbonyl)pyrrol-2-yl]-1-methyl-1,3-benzodiazol-5-amine dihydrobromide

登记号

• PubChem SID: 164278991
• PubChem CID: 52994286

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9058043
• LogD (pH = 7.4): 1.4339178
• Log P: 1.4487042
• 摩尔折射率: 112.0762 cm^3
• 极化性: 39.259228 Å^3
• 极化表面积: 78.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 2 HBr
• 分类: Derivatives & analogs of Natural Compounds