{[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine

• ChemBase编号: 529559
• 分子式: C17H20N4S
• 平均质量: 312.4325
• 单一同位素质量: 312.14086766
• SMILES: n1(cncc1)c1ccc(CN(CCc2c(ncs2)C)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)n1cncc1)CCc1scnc1C
• InChI: InChI=1S/C17H20N4S/c1-14-17(22-13-19-14)7-9-20(2)11-15-3-5-16(6-4-15)21-10-8-18-12-21/h3-6,8,10,12-13H,7,9,11H2,1-2H3
• InChIKey: BMMHHXPTKJIVQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• IUPAC传统名: {[4-(imidazol-1-yl)phenyl]methyl}(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• 别名: N-[4-(1H-imidazol-1-yl)benzyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1168315
• LogD (pH = 7.4): 0.82380396
• Log P: 2.6135437
• 摩尔折射率: 101.6111 cm^3
• 极化性: 35.3524 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: 2.53
• LOG S: -2.63
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6