[(1-ethyl-1H-indol-5-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 696193
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: n1(c2c(cc1)cc(CN(C(Cc1nccnc1)C)C)cc2)CC
• Canonical SMILES: CCn1ccc2c1ccc(c2)CN(C(Cc1cnccn1)C)C
• InChI: InChI=1S/C19H24N4/c1-4-23-10-7-17-12-16(5-6-19(17)23)14-22(3)15(2)11-18-13-20-8-9-21-18/h5-10,12-13,15H,4,11,14H2,1-3H3
• InChIKey: JXZRFVJEFIBLNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-indol-5-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(1-ethylindol-5-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-[(1-ethyl-1H-indol-5-yl)methyl]-N-methyl-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6491387
• LogD (pH = 7.4): 0.8708919
• Log P: 2.6180766
• 摩尔折射率: 94.2273 cm^3
• 极化性: 37.6616 Å^3
• 极化表面积: 33.95 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: -2.82
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6