methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 533416
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nc(on1)CN(CC1N(Cc2c(C1)cccc2)C)C)c1nccnc1
• Canonical SMILES: CN(Cc1onc(n1)c1cnccn1)CC1Cc2ccccc2CN1C
• InChI: InChI=1S/C19H22N6O/c1-24(12-16-9-14-5-3-4-6-15(14)11-25(16)2)13-18-22-19(23-26-18)17-10-20-7-8-21-17/h3-8,10,16H,9,11-13H2,1-2H3
• InChIKey: LBBCWRHIGNAYCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)-N-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0700179
• LogD (pH = 7.4): 0.96566117
• Log P: 1.9862278
• 摩尔折射率: 110.8806 cm^3
• 极化性: 38.668594 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.73
• LOG S: -0.42
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5