1-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1H-1,3-benzodiazol-5-amine hydrochloride

• ChemBase编号: 120780
• 分子式: C14H22ClN5
• 平均质量: 295.81098
• 单一同位素质量: 295.15637341
• SMILES: c1(nc2c(n1C)ccc(c2)N)CN1CCN(CC1)C.Cl
• Canonical SMILES: CN1CCN(CC1)Cc1nc2c(n1C)ccc(c2)N.Cl
• InChI: InChI=1S/C14H21N5.ClH/c1-17-5-7-19(8-6-17)10-14-16-12-9-11(15)3-4-13(12)18(14)2;/h3-4,9H,5-8,10,15H2,1-2H3;1H
• InChIKey: WRJPGKRCOGYLRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1H-1,3-benzodiazol-5-amine hydrochloride
• IUPAC传统名: 1-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzodiazol-5-amine hydrochloride
• 别名: 1-methyl-2-((4-methylpiperazin-1-yl)methyl)-1H-benzo[d]imidazol-5-amine hydrochloride

登记号

• PubChem SID: 162215133
• PubChem CID: 56723852

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4951887
• LogD (pH = 7.4): -0.13728507
• Log P: 0.5159369
• 摩尔折射率: 78.4854 cm^3
• 极化性: 30.940653 Å^3
• 极化表面积: 50.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl