[(1,5-dimethyl-1H-indol-2-yl)methyl](methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 684963
• 分子式: C17H20N4
• 平均质量: 280.3675
• 单一同位素质量: 280.16879666
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)CN(Cc1nccnc1)C
• Canonical SMILES: CN(Cc1cc2c(n1C)ccc(c2)C)Cc1cnccn1
• InChI: InChI=1S/C17H20N4/c1-13-4-5-17-14(8-13)9-16(21(17)3)12-20(2)11-15-10-18-6-7-19-15/h4-10H,11-12H2,1-3H3
• InChIKey: DQSNMYAXAFXYMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-indol-2-yl)methyl](methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: [(1,5-dimethylindol-2-yl)methyl](methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-(1,5-dimethyl-1H-indol-2-yl)-N-methyl-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.98023283
• LogD (pH = 7.4): 1.9869967
• Log P: 2.0411034
• 摩尔折射率: 85.2792 cm^3
• 极化性: 33.96489 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.06
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4