{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}[(5-methylpyrazin-2-yl)methyl]amine

• ChemBase编号: 685449
• 分子式: C17H18N4S
• 平均质量: 310.41662
• 单一同位素质量: 310.1252176
• SMILES: c1(ncc(s1)CNCc1ncc(nc1)C)c1c(C)cccc1
• Canonical SMILES: Cc1cnc(cn1)CNCc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C17H18N4S/c1-12-5-3-4-6-16(12)17-21-11-15(22-17)10-18-8-14-9-19-13(2)7-20-14/h3-7,9,11,18H,8,10H2,1-2H3
• InChIKey: RMIXYBPFNQXRSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}[(5-methylpyrazin-2-yl)methyl]amine
• IUPAC传统名: {[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}[(5-methylpyrazin-2-yl)methyl]amine
• 别名: 1-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-N-[(5-methylpyrazin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9289616
• LogD (pH = 7.4): 2.2377207
• Log P: 2.3629887
• 摩尔折射率: 98.8094 cm^3
• 极化性: 34.920513 Å^3
• 极化表面积: 50.7 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.61
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5