[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 348548
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(CN(C(Cc2nccnc2)C)C)c(cc2c(c1)CCC2)OCC
• Canonical SMILES: CCOc1cc2CCCc2cc1CN(C(Cc1cnccn1)C)C
• InChI: InChI=1S/C20H27N3O/c1-4-24-20-12-17-7-5-6-16(17)11-18(20)14-23(3)15(2)10-19-13-21-8-9-22-19/h8-9,11-13,15H,4-7,10,14H2,1-3H3
• InChIKey: WHXXBNFHKHRBJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-N-methyl-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3099229
• LogD (pH = 7.4): 2.068565
• Log P: 3.1456528
• 摩尔折射率: 97.5885 cm^3
• 极化性: 37.793888 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.55
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7