[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl][1-(4-methylpiperazin-1-yl)propan-2-yl]amine

• ChemBase编号: 711230
• 分子式: C19H31N5
• 平均质量: 329.48294
• 单一同位素质量: 329.25794602
• SMILES: n1c2c([nH]c1CCNC(CN1CCN(CC1)C)C)ccc(c2C)C
• Canonical SMILES: CN1CCN(CC1)CC(NCCc1nc2c([nH]1)ccc(c2C)C)C
• InChI: InChI=1S/C19H31N5/c1-14-5-6-17-19(16(14)3)22-18(21-17)7-8-20-15(2)13-24-11-9-23(4)10-12-24/h5-6,15,20H,7-13H2,1-4H3,(H,21,22)
• InChIKey: AFZMSOFNWZDQHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl][1-(4-methylpiperazin-1-yl)propan-2-yl]amine
• IUPAC传统名: [2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl][1-(4-methylpiperazin-1-yl)propan-2-yl]amine
• 别名: N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]-1-(4-methylpiperazin-1-yl)propan-2-amine

理论计算性质

JChem

• Acid pKa: 13.183446
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.991512
• LogD (pH = 7.4): -0.39395705
• Log P: 2.437214
• 摩尔折射率: 100.8133 cm^3
• 极化性: 40.421627 Å^3
• 极化表面积: 47.19 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: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -2.23
• 极化表面积: 47.19 Å^2
• 可自由旋转的化学键: 6