[3-(dimethylamino)-2,2-dimethylpropyl](isoquinolin-5-ylmethyl)methylamine

• ChemBase编号: 518027
• 分子式: C18H27N3
• 平均质量: 285.42708
• 单一同位素质量: 285.22049788
• SMILES: c1(c2c(cncc2)ccc1)CN(CC(CN(C)C)(C)C)C
• Canonical SMILES: CN(CC(CN(C)C)(C)C)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C18H27N3/c1-18(2,13-20(3)4)14-21(5)12-16-8-6-7-15-11-19-10-9-17(15)16/h6-11H,12-14H2,1-5H3
• InChIKey: WTOCGPZZMXMERJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(dimethylamino)-2,2-dimethylpropyl](isoquinolin-5-ylmethyl)methylamine
• IUPAC传统名: [3-(dimethylamino)-2,2-dimethylpropyl](isoquinolin-5-ylmethyl)methylamine
• 别名: N-(isoquinolin-5-ylmethyl)-N,N',N',2,2-pentamethylpropane-1,3-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.988924
• LogD (pH = 7.4): -0.38171324
• Log P: 2.7367263
• 摩尔折射率: 90.5378 cm^3
• 极化性: 36.701347 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.66
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6